REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2i19_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPMQMFMQVY DEIQMFLLEE LELKFDMDPN RVRYLRKMMD TTCLGGKYNR DATA SEQUENCE GLTVIDVAES LLSLSXXXXX XEDDGARRKR VLHDACVCGW MIEFLQAHYL DATA SEQUENCE VEDDIMDNSV TRRGKPCWYR HPDVTVQCAI NDGLLLKSWT HMMAMHFFAD DATA SEQUENCE RPFLQDLLCR FNRVDYTTAV GQLYDVTSMF DSNKLDPDVS QPTTTDFAEF DATA SEQUENCE TLSNYKRIVK YKTAYYTYLL PLVMGLIVSE ALPTVDMGVT EELAMLMGEY DATA SEQUENCE FQVQDDVMDC FTPPERLGKV GTDIQDAKCS WLAVTFLAKA SSAQVAEFKA DATA SEQUENCE NYGSGDSEKV ATVRRLYEEA DLQGDYVAYE AAVAEQVKEL IEKLRLCSPG DATA SEQUENCE FAASVETLWG KTYKRQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 P HA 0.037 nan 4.420 nan 0.000 0.217 2 P C 1.588 178.933 177.300 0.075 0.000 1.154 2 P CA 1.225 64.340 63.100 0.025 0.000 0.841 2 P CB -0.172 31.507 31.700 -0.035 0.000 0.788 3 M N -0.233 119.419 119.600 0.086 0.000 2.202 3 M HA -0.218 4.265 4.480 0.005 0.000 0.262 3 M C 2.232 178.646 176.300 0.189 0.000 1.063 3 M CA 1.724 57.123 55.300 0.165 0.000 1.097 3 M CB -0.928 31.763 32.600 0.151 0.000 1.382 3 M HN -0.107 nan 8.290 nan 0.000 0.413 4 Q N -0.499 119.381 119.800 0.134 0.000 1.975 4 Q HA -0.269 4.074 4.340 0.005 0.000 0.205 4 Q C 2.231 178.316 176.000 0.142 0.000 0.990 4 Q CA 2.508 58.381 55.803 0.118 0.000 0.845 4 Q CB -0.351 28.440 28.738 0.087 0.000 0.913 4 Q HN 0.637 nan 8.270 nan 0.000 0.420 5 M N -0.490 119.202 119.600 0.154 0.000 2.099 5 M HA -0.145 4.339 4.480 0.005 0.000 0.262 5 M C 1.938 178.378 176.300 0.233 0.000 1.067 5 M CA 1.369 56.769 55.300 0.167 0.000 1.124 5 M CB -0.269 32.422 32.600 0.151 0.000 1.353 5 M HN 0.361 nan 8.290 nan 0.000 0.410 6 F N 1.693 121.700 119.950 0.095 0.000 2.039 6 F HA -0.386 4.144 4.527 0.005 0.000 0.296 6 F C 2.157 178.168 175.800 0.351 0.000 1.119 6 F CA 2.145 60.251 58.000 0.177 0.000 1.211 6 F CB -0.654 38.361 39.000 0.025 0.000 0.956 6 F HN 0.186 nan 8.300 nan 0.000 0.496 7 M N -0.288 119.450 119.600 0.230 0.000 2.267 7 M HA -0.230 4.253 4.480 0.005 0.000 0.263 7 M C 2.166 178.509 176.300 0.070 0.000 1.063 7 M CA 1.401 56.755 55.300 0.090 0.000 1.090 7 M CB -1.524 31.127 32.600 0.084 0.000 1.392 7 M HN 0.383 nan 8.290 nan 0.000 0.422 8 Q N -0.385 119.472 119.800 0.094 0.000 2.050 8 Q HA -0.124 4.219 4.340 0.005 0.000 0.202 8 Q C 2.180 178.197 176.000 0.029 0.000 0.980 8 Q CA 1.515 57.359 55.803 0.068 0.000 0.840 8 Q CB 0.023 28.816 28.738 0.092 0.000 0.898 8 Q HN 0.319 nan 8.270 nan 0.000 0.424 9 V N 0.030 119.959 119.914 0.026 0.000 2.407 9 V HA -0.272 3.851 4.120 0.005 0.000 0.248 9 V C 1.813 177.751 176.094 -0.260 0.000 1.055 9 V CA 1.817 64.058 62.300 -0.097 0.000 1.049 9 V CB -0.682 31.064 31.823 -0.128 0.000 0.662 9 V HN 0.451 nan 8.190 nan 0.000 0.455 10 Y N 1.580 121.578 120.300 -0.504 0.000 2.114 10 Y HA -0.306 4.247 4.550 0.005 0.000 0.282 10 Y C 2.419 178.018 175.900 -0.502 0.000 1.165 10 Y CA 2.257 59.802 58.100 -0.926 0.000 1.148 10 Y CB -0.210 37.600 38.460 -1.082 0.000 0.972 10 Y HN 0.328 nan 8.280 nan 0.000 0.504 11 D N -0.086 120.206 120.400 -0.181 0.000 2.178 11 D HA -0.177 4.466 4.640 0.005 0.000 0.202 11 D C 1.988 178.185 176.300 -0.172 0.000 0.974 11 D CA 1.455 55.368 54.000 -0.145 0.000 0.841 11 D CB -0.296 40.488 40.800 -0.026 0.000 0.953 11 D HN 0.612 nan 8.370 nan 0.000 0.478 12 E N 0.515 120.643 120.200 -0.120 0.000 2.017 12 E HA -0.142 4.211 4.350 0.005 0.000 0.193 12 E C 2.295 178.886 176.600 -0.015 0.000 0.997 12 E CA 0.651 57.044 56.400 -0.012 0.000 0.804 12 E CB -0.085 29.659 29.700 0.073 0.000 0.757 12 E HN 0.136 nan 8.360 nan 0.000 0.448 13 I N 1.020 121.505 120.570 -0.142 0.000 2.091 13 I HA -0.368 3.806 4.170 0.005 0.000 0.239 13 I C 2.899 178.841 176.117 -0.291 0.000 1.061 13 I CA 1.868 63.081 61.300 -0.144 0.000 1.317 13 I CB -0.371 37.384 38.000 -0.409 0.000 1.031 13 I HN 0.313 nan 8.210 nan 0.000 0.401 14 Q N 0.533 120.006 119.800 -0.544 0.000 2.096 14 Q HA -0.286 4.057 4.340 0.005 0.000 0.204 14 Q C 2.338 178.111 176.000 -0.378 0.000 0.982 14 Q CA 2.030 57.488 55.803 -0.575 0.000 0.850 14 Q CB -0.146 28.172 28.738 -0.700 0.000 0.901 14 Q HN 0.489 nan 8.270 nan 0.000 0.422 15 M N -0.290 119.161 119.600 -0.248 0.000 2.108 15 M HA -0.171 4.312 4.480 0.005 0.000 0.261 15 M C 1.840 178.032 176.300 -0.180 0.000 1.066 15 M CA 1.704 56.903 55.300 -0.168 0.000 1.107 15 M CB -0.229 32.319 32.600 -0.086 0.000 1.356 15 M HN 0.409 nan 8.290 nan 0.000 0.406 16 F N 0.737 120.513 119.950 -0.290 0.000 2.134 16 F HA -0.165 4.365 4.527 0.006 0.000 0.299 16 F C 1.516 177.095 175.800 -0.369 0.000 1.097 16 F CA 1.687 59.463 58.000 -0.373 0.000 1.264 16 F CB -0.430 38.214 39.000 -0.594 0.000 1.001 16 F HN 0.113 nan 8.300 nan 0.000 0.479 17 L N -0.023 120.752 121.223 -0.746 0.000 2.005 17 L HA -0.213 4.130 4.340 0.005 0.000 0.207 17 L C 2.602 179.079 176.870 -0.655 0.000 1.072 17 L CA 1.291 55.583 54.840 -0.914 0.000 0.744 17 L CB -0.955 40.549 42.059 -0.925 0.000 0.895 17 L HN 0.209 nan 8.230 nan 0.000 0.433 18 L N -0.361 120.568 121.223 -0.490 0.000 2.079 18 L HA -0.223 4.120 4.340 0.005 0.000 0.210 18 L C 2.502 179.226 176.870 -0.242 0.000 1.081 18 L CA 1.413 56.068 54.840 -0.308 0.000 0.752 18 L CB -0.591 41.322 42.059 -0.244 0.000 0.896 18 L HN 0.369 nan 8.230 nan 0.000 0.433 19 E N -0.288 119.750 120.200 -0.270 0.000 2.208 19 E HA -0.224 4.129 4.350 0.005 0.000 0.193 19 E C 1.956 178.441 176.600 -0.191 0.000 0.988 19 E CA 0.662 56.950 56.400 -0.187 0.000 0.828 19 E CB 0.078 29.688 29.700 -0.150 0.000 0.763 19 E HN 0.499 nan 8.360 nan 0.000 0.478 20 E N 1.028 121.022 120.200 -0.343 0.000 2.152 20 E HA -0.123 4.231 4.350 0.005 0.000 0.192 20 E C 2.043 178.639 176.600 -0.007 0.000 0.983 20 E CA 0.332 56.590 56.400 -0.237 0.000 0.818 20 E CB 0.117 29.514 29.700 -0.506 0.000 0.758 20 E HN 0.201 nan 8.360 nan 0.000 0.467 21 L N 0.858 122.013 121.223 -0.112 0.000 2.201 21 L HA -0.113 4.230 4.340 0.005 0.000 0.212 21 L C 2.604 179.538 176.870 0.107 0.000 1.105 21 L CA 0.912 55.746 54.840 -0.010 0.000 0.775 21 L CB -0.223 41.759 42.059 -0.127 0.000 0.913 21 L HN 0.239 nan 8.230 nan 0.000 0.440 22 E N 0.041 120.258 120.200 0.028 0.000 2.028 22 E HA -0.175 4.178 4.350 0.005 0.000 0.190 22 E C 2.178 178.802 176.600 0.040 0.000 0.984 22 E CA 0.904 57.320 56.400 0.026 0.000 0.800 22 E CB 0.265 29.958 29.700 -0.012 0.000 0.758 22 E HN 0.263 nan 8.360 nan 0.000 0.448 23 L N 0.652 121.894 121.223 0.031 0.000 2.049 23 L HA -0.090 4.253 4.340 0.005 0.000 0.203 23 L C 2.214 179.092 176.870 0.014 0.000 1.074 23 L CA 1.723 56.574 54.840 0.017 0.000 0.749 23 L CB -0.798 41.263 42.059 0.004 0.000 0.907 23 L HN 0.016 nan 8.230 nan 0.000 0.439 24 K N -1.683 118.745 120.400 0.047 0.000 2.323 24 K HA 0.071 4.394 4.320 0.005 0.000 0.197 24 K C 1.362 177.810 176.600 -0.254 0.000 1.043 24 K CA 0.458 56.682 56.287 -0.104 0.000 0.997 24 K CB 0.180 32.604 32.500 -0.127 0.000 0.807 24 K HN 0.071 nan 8.250 nan 0.000 0.497 25 F N 0.316 120.250 119.950 -0.026 0.000 2.661 25 F HA 0.147 4.677 4.527 0.005 0.000 0.306 25 F C -0.180 175.614 175.800 -0.009 0.000 1.094 25 F CA -0.489 57.503 58.000 -0.013 0.000 1.254 25 F CB 0.528 39.525 39.000 -0.006 0.000 1.040 25 F HN -0.062 nan 8.300 nan 0.000 0.562 26 D N 1.391 121.856 120.400 0.108 0.000 2.800 26 D HA -0.248 4.395 4.640 0.005 0.000 0.232 26 D C 0.160 176.501 176.300 0.070 0.000 1.137 26 D CA 0.550 54.586 54.000 0.060 0.000 0.718 26 D CB -0.837 39.980 40.800 0.030 0.000 1.084 26 D HN 0.291 nan 8.370 nan 0.000 0.432 27 M N 1.003 120.654 119.600 0.086 0.000 2.249 27 M HA 0.175 4.658 4.480 0.005 0.000 0.351 27 M C 0.235 176.560 176.300 0.043 0.000 1.180 27 M CA -0.570 54.770 55.300 0.066 0.000 1.127 27 M CB 0.673 33.314 32.600 0.069 0.000 1.546 27 M HN 0.119 nan 8.290 nan 0.000 0.461 28 D N 4.476 124.899 120.400 0.037 0.000 2.344 28 D HA 0.143 4.786 4.640 0.005 0.000 0.244 28 D C -2.318 174.001 176.300 0.033 0.000 1.134 28 D CA -1.430 52.588 54.000 0.030 0.000 0.930 28 D CB 0.246 41.062 40.800 0.026 0.000 1.175 28 D HN 0.349 nan 8.370 nan 0.000 0.437 29 P HA -0.132 nan 4.420 nan 0.000 0.218 29 P C 0.864 178.191 177.300 0.044 0.000 1.148 29 P CA 1.264 64.381 63.100 0.028 0.000 0.822 29 P CB 0.121 31.834 31.700 0.022 0.000 0.784 30 N N -0.704 118.025 118.700 0.049 0.000 2.062 30 N HA -0.088 4.656 4.740 0.005 0.000 0.191 30 N C 1.852 177.424 175.510 0.104 0.000 1.042 30 N CA 0.771 53.862 53.050 0.068 0.000 0.845 30 N CB -0.223 38.296 38.487 0.052 0.000 1.024 30 N HN 0.022 nan 8.380 nan 0.000 0.424 31 R N 0.581 121.131 120.500 0.084 0.000 2.152 31 R HA -0.042 4.301 4.340 0.005 0.000 0.232 31 R C 1.948 178.344 176.300 0.159 0.000 1.117 31 R CA 0.705 56.870 56.100 0.109 0.000 0.981 31 R CB -0.256 30.076 30.300 0.054 0.000 0.870 31 R HN 0.162 nan 8.270 nan 0.000 0.451 32 V N 0.535 120.511 119.914 0.104 0.000 2.667 32 V HA -0.176 3.948 4.120 0.005 0.000 0.252 32 V C 2.342 178.488 176.094 0.086 0.000 1.065 32 V CA 1.345 63.693 62.300 0.079 0.000 1.083 32 V CB -0.477 31.363 31.823 0.028 0.000 0.692 32 V HN 0.244 nan 8.190 nan 0.000 0.468 33 R N -0.709 119.855 120.500 0.106 0.000 2.061 33 R HA -0.200 4.143 4.340 0.005 0.000 0.230 33 R C 2.353 178.742 176.300 0.149 0.000 1.140 33 R CA 2.107 58.270 56.100 0.104 0.000 0.940 33 R CB -0.574 29.788 30.300 0.103 0.000 0.839 33 R HN 0.541 nan 8.270 nan 0.000 0.429 34 Y N 0.679 121.035 120.300 0.093 0.000 2.040 34 Y HA -0.319 4.235 4.550 0.006 0.000 0.275 34 Y C 1.800 177.797 175.900 0.162 0.000 1.171 34 Y CA 1.881 60.069 58.100 0.146 0.000 1.123 34 Y CB -0.400 38.144 38.460 0.139 0.000 0.963 34 Y HN 0.094 nan 8.280 nan 0.000 0.493 35 L N 0.787 122.192 121.223 0.304 0.000 2.187 35 L HA -0.191 4.152 4.340 0.005 0.000 0.213 35 L C 2.570 179.497 176.870 0.094 0.000 1.100 35 L CA 1.989 56.980 54.840 0.251 0.000 0.765 35 L CB -1.099 41.149 42.059 0.316 0.000 0.904 35 L HN 0.348 nan 8.230 nan 0.000 0.437 36 R N -0.568 119.945 120.500 0.021 0.000 2.127 36 R HA -0.084 4.259 4.340 0.005 0.000 0.217 36 R C 2.097 178.361 176.300 -0.060 0.000 1.074 36 R CA 0.728 56.797 56.100 -0.052 0.000 0.991 36 R CB 0.102 30.371 30.300 -0.052 0.000 0.895 36 R HN 0.244 nan 8.270 nan 0.000 0.450 37 K N 0.342 120.713 120.400 -0.049 0.000 2.057 37 K HA -0.093 4.230 4.320 0.005 0.000 0.206 37 K C 2.175 178.651 176.600 -0.206 0.000 1.050 37 K CA 1.386 57.643 56.287 -0.050 0.000 0.935 37 K CB -0.188 32.330 32.500 0.030 0.000 0.715 37 K HN 0.137 nan 8.250 nan 0.000 0.439 38 M N 1.010 120.370 119.600 -0.399 0.000 2.082 38 M HA -0.237 4.246 4.480 0.005 0.000 0.258 38 M C 2.167 178.069 176.300 -0.663 0.000 1.069 38 M CA 1.730 56.416 55.300 -1.023 0.000 1.102 38 M CB -0.255 31.906 32.600 -0.733 0.000 1.336 38 M HN 0.299 nan 8.290 nan 0.000 0.404 39 M N 0.016 119.468 119.600 -0.247 0.000 2.067 39 M HA -0.251 4.232 4.480 0.005 0.000 0.260 39 M C 1.398 177.605 176.300 -0.156 0.000 1.069 39 M CA 2.122 57.339 55.300 -0.137 0.000 1.117 39 M CB -0.560 31.958 32.600 -0.136 0.000 1.334 39 M HN 0.196 nan 8.290 nan 0.000 0.407 40 D N -0.290 120.052 120.400 -0.097 0.000 2.097 40 D HA -0.136 4.508 4.640 0.005 0.000 0.195 40 D C 1.860 178.111 176.300 -0.080 0.000 0.989 40 D CA 1.909 55.879 54.000 -0.049 0.000 0.827 40 D CB -0.606 40.182 40.800 -0.020 0.000 0.966 40 D HN 0.373 nan 8.370 nan 0.000 0.456 41 T N -0.146 114.334 114.554 -0.123 0.000 2.777 41 T HA -0.081 4.273 4.350 0.005 0.000 0.266 41 T C 1.962 176.599 174.700 -0.105 0.000 1.040 41 T CA 1.550 63.606 62.100 -0.073 0.000 1.141 41 T CB -0.362 68.479 68.868 -0.044 0.000 0.868 41 T HN 0.128 nan 8.240 nan 0.000 0.444 42 T N 0.237 114.632 114.554 -0.265 0.000 3.014 42 T HA 0.017 4.370 4.350 0.005 0.000 0.263 42 T C 1.782 176.422 174.700 -0.100 0.000 1.078 42 T CA 0.521 62.492 62.100 -0.214 0.000 1.135 42 T CB -0.179 68.451 68.868 -0.396 0.000 0.895 42 T HN 0.380 nan 8.240 nan 0.000 0.480 43 C N 1.393 120.624 119.300 -0.116 0.000 2.974 43 C HA 0.558 5.021 4.460 0.005 0.000 0.282 43 C C 0.365 175.457 174.990 0.169 0.000 1.292 43 C CA -0.650 58.356 59.018 -0.020 0.000 1.710 43 C CB -1.123 26.446 27.740 -0.285 0.000 2.036 43 C HN 0.398 nan 8.230 nan 0.000 0.629 44 L N -0.589 120.695 121.223 0.102 0.000 2.393 44 L HA 0.703 5.046 4.340 0.005 0.000 0.260 44 L C 0.685 177.621 176.870 0.110 0.000 1.002 44 L CA 0.004 54.955 54.840 0.185 0.000 0.818 44 L CB 1.680 43.745 42.059 0.011 0.000 1.369 44 L HN 0.167 nan 8.230 nan 0.000 0.412 45 G N 0.772 109.624 108.800 0.087 0.000 2.143 45 G HA2 -0.073 3.890 3.960 0.005 0.000 0.175 45 G HA3 -0.073 3.890 3.960 0.005 0.000 0.175 45 G C 0.048 174.860 174.900 -0.147 0.000 1.004 45 G CA -0.250 44.841 45.100 -0.015 0.000 0.671 45 G HN 1.049 nan 8.290 nan 0.000 0.512 46 G N -0.758 107.794 108.800 -0.413 0.000 2.795 46 G HA2 0.631 4.594 3.960 0.005 0.000 0.267 46 G HA3 0.631 4.594 3.960 0.005 0.000 0.267 46 G C 0.487 174.954 174.900 -0.722 0.000 1.362 46 G CA -0.253 44.562 45.100 -0.475 0.000 1.048 46 G HN 0.224 nan 8.290 nan 0.000 0.547 47 K N -1.004 119.129 120.400 -0.446 0.000 2.373 47 K HA 0.197 4.521 4.320 0.005 0.000 0.202 47 K C -0.584 175.926 176.600 -0.149 0.000 1.025 47 K CA -0.358 55.764 56.287 -0.275 0.000 1.115 47 K CB 0.216 32.655 32.500 -0.102 0.000 0.858 47 K HN 0.400 nan 8.250 nan 0.000 0.525 48 Y N -0.136 120.167 120.300 0.005 0.000 3.617 48 Y HA -0.339 4.214 4.550 0.005 0.000 0.215 48 Y C 0.379 176.182 175.900 -0.161 0.000 1.178 48 Y CA 0.429 58.498 58.100 -0.053 0.000 1.517 48 Y CB -3.202 35.254 38.460 -0.007 0.000 1.457 48 Y HN 0.315 nan 8.280 nan 0.000 0.615 49 N N -0.267 118.414 118.700 -0.032 0.000 2.453 49 N HA -0.117 4.626 4.740 0.005 0.000 0.183 49 N C 1.816 177.234 175.510 -0.153 0.000 1.041 49 N CA 0.910 53.905 53.050 -0.092 0.000 0.900 49 N CB -0.084 38.357 38.487 -0.076 0.000 0.961 49 N HN 0.520 nan 8.380 nan 0.000 0.443 50 R N 0.038 120.454 120.500 -0.139 0.000 2.055 50 R HA 0.039 4.382 4.340 0.005 0.000 0.226 50 R C 2.486 178.708 176.300 -0.130 0.000 1.135 50 R CA 1.153 57.160 56.100 -0.154 0.000 0.959 50 R CB -0.412 29.831 30.300 -0.094 0.000 0.854 50 R HN 0.176 nan 8.270 nan 0.000 0.431 51 G N 1.120 109.830 108.800 -0.150 0.000 2.422 51 G HA2 -0.207 3.757 3.960 0.005 0.000 0.218 51 G HA3 -0.207 3.757 3.960 0.005 0.000 0.218 51 G C 1.451 176.048 174.900 -0.504 0.000 1.146 51 G CA 0.343 45.279 45.100 -0.274 0.000 0.769 51 G HN 0.087 nan 8.290 nan 0.000 0.547 52 L N 0.470 121.337 121.223 -0.592 0.000 2.083 52 L HA -0.099 4.244 4.340 0.005 0.000 0.209 52 L C 3.163 179.872 176.870 -0.269 0.000 1.083 52 L CA 1.487 56.018 54.840 -0.515 0.000 0.752 52 L CB -0.679 41.160 42.059 -0.367 0.000 0.899 52 L HN 0.201 nan 8.230 nan 0.000 0.433 53 T N -0.460 113.978 114.554 -0.193 0.000 2.720 53 T HA -0.168 4.185 4.350 0.005 0.000 0.268 53 T C 2.004 176.660 174.700 -0.074 0.000 1.037 53 T CA 1.340 63.375 62.100 -0.108 0.000 1.144 53 T CB -0.191 68.618 68.868 -0.097 0.000 0.864 53 T HN 0.080 nan 8.240 nan 0.000 0.444 54 V N 1.502 121.362 119.914 -0.091 0.000 2.332 54 V HA -0.182 3.941 4.120 0.005 0.000 0.248 54 V C 2.341 178.402 176.094 -0.055 0.000 1.055 54 V CA 1.626 63.894 62.300 -0.053 0.000 1.038 54 V CB -0.656 31.140 31.823 -0.045 0.000 0.651 54 V HN 0.519 nan 8.190 nan 0.000 0.450 55 I N 0.129 120.639 120.570 -0.101 0.000 2.252 55 I HA -0.210 3.963 4.170 0.005 0.000 0.245 55 I C 2.344 178.435 176.117 -0.042 0.000 1.102 55 I CA 1.973 63.229 61.300 -0.073 0.000 1.385 55 I CB -0.504 37.423 38.000 -0.122 0.000 1.064 55 I HN 0.345 nan 8.210 nan 0.000 0.414 56 D N 0.943 121.313 120.400 -0.051 0.000 2.084 56 D HA -0.148 4.495 4.640 0.005 0.000 0.194 56 D C 2.209 178.519 176.300 0.017 0.000 0.990 56 D CA 1.238 55.227 54.000 -0.019 0.000 0.826 56 D CB 0.064 40.847 40.800 -0.028 0.000 0.971 56 D HN 0.029 nan 8.370 nan 0.000 0.453 57 V N 0.767 120.704 119.914 0.038 0.000 2.332 57 V HA -0.247 3.877 4.120 0.005 0.000 0.248 57 V C 2.521 178.657 176.094 0.070 0.000 1.055 57 V CA 1.821 64.190 62.300 0.114 0.000 1.038 57 V CB -0.959 30.975 31.823 0.184 0.000 0.651 57 V HN 0.339 nan 8.190 nan 0.000 0.450 58 A N -0.386 122.445 122.820 0.019 0.000 1.858 58 A HA -0.286 4.037 4.320 0.005 0.000 0.216 58 A C 2.340 179.928 177.584 0.008 0.000 1.190 58 A CA 2.020 54.053 52.037 -0.007 0.000 0.617 58 A CB -0.569 18.421 19.000 -0.018 0.000 0.827 58 A HN 0.609 nan 8.150 nan 0.000 0.443 59 E N 0.160 120.368 120.200 0.014 0.000 2.110 59 E HA -0.183 4.171 4.350 0.005 0.000 0.193 59 E C 2.120 178.734 176.600 0.024 0.000 0.988 59 E CA 1.528 57.939 56.400 0.018 0.000 0.804 59 E CB -0.142 29.567 29.700 0.015 0.000 0.745 59 E HN 0.671 nan 8.360 nan 0.000 0.458 60 S N -0.165 115.556 115.700 0.036 0.000 2.481 60 S HA -0.020 4.453 4.470 0.005 0.000 0.231 60 S C 1.743 176.375 174.600 0.052 0.000 0.996 60 S CA 0.301 58.530 58.200 0.048 0.000 0.942 60 S CB 0.058 63.298 63.200 0.066 0.000 0.768 60 S HN 0.291 nan 8.310 nan 0.000 0.520 61 L N 0.761 122.008 121.223 0.040 0.000 2.607 61 L HA 0.414 4.757 4.340 0.005 0.000 0.228 61 L C 0.310 177.181 176.870 0.002 0.000 1.123 61 L CA 0.179 55.028 54.840 0.016 0.000 0.890 61 L CB -0.519 41.525 42.059 -0.024 0.000 1.103 61 L HN 0.367 nan 8.230 nan 0.000 0.468 62 L N 1.433 122.661 121.223 0.008 0.000 2.415 62 L HA 0.066 4.409 4.340 0.005 0.000 0.269 62 L C 0.866 177.743 176.870 0.011 0.000 1.244 62 L CA 0.701 55.547 54.840 0.009 0.000 1.113 62 L CB -0.338 41.729 42.059 0.014 0.000 1.352 62 L HN 0.341 nan 8.230 nan 0.000 0.433 63 S N 1.587 117.292 115.700 0.007 0.000 4.652 63 S HA -0.024 4.449 4.470 0.005 0.000 0.043 63 S C 0.520 175.123 174.600 0.005 0.000 0.859 63 S CA -0.387 57.818 58.200 0.008 0.000 0.938 63 S CB -1.295 61.912 63.200 0.011 0.000 0.398 63 S HN 0.276 nan 8.310 nan 0.000 0.800 64 L N 2.144 123.367 121.223 0.000 0.000 2.693 64 L HA 0.380 4.723 4.340 0.005 0.000 0.242 64 L C 0.943 177.810 176.870 -0.004 0.000 1.157 64 L CA 0.943 55.781 54.840 -0.004 0.000 0.929 64 L CB -0.796 41.255 42.059 -0.014 0.000 1.103 64 L HN 0.650 nan 8.230 nan 0.000 0.430 73 D N -1.665 118.739 120.400 0.008 0.000 3.454 73 D HA -0.012 4.631 4.640 0.005 0.000 0.347 73 D C -0.791 175.514 176.300 0.009 0.000 1.514 73 D CA 0.038 54.043 54.000 0.009 0.000 0.811 73 D CB -0.126 40.680 40.800 0.011 0.000 1.380 73 D HN -0.029 nan 8.370 nan 0.000 0.494 74 D N -1.883 118.523 120.400 0.011 0.000 2.880 74 D HA 0.375 5.018 4.640 0.005 0.000 0.168 74 D C 1.058 177.366 176.300 0.013 0.000 1.452 74 D CA 1.645 55.651 54.000 0.011 0.000 1.553 74 D CB 1.104 41.911 40.800 0.012 0.000 1.386 74 D HN 0.714 nan 8.370 nan 0.000 0.208 75 G N 0.464 109.274 108.800 0.016 0.000 2.367 75 G HA2 -0.093 3.870 3.960 0.005 0.000 0.181 75 G HA3 -0.093 3.870 3.960 0.005 0.000 0.181 75 G C 0.951 175.864 174.900 0.021 0.000 1.000 75 G CA 0.897 46.008 45.100 0.018 0.000 0.693 75 G HN 0.616 nan 8.290 nan 0.000 0.480 76 A N 0.480 123.311 122.820 0.019 0.000 1.878 76 A HA 0.311 4.634 4.320 0.005 0.000 0.213 76 A C 2.174 179.775 177.584 0.027 0.000 1.192 76 A CA 2.016 54.065 52.037 0.019 0.000 0.619 76 A CB -0.430 18.578 19.000 0.013 0.000 0.837 76 A HN 0.256 nan 8.150 nan 0.000 0.446 77 R N 0.046 120.563 120.500 0.028 0.000 2.112 77 R HA -0.216 4.127 4.340 0.005 0.000 0.242 77 R C 2.330 178.656 176.300 0.043 0.000 1.137 77 R CA 2.159 58.281 56.100 0.036 0.000 0.944 77 R CB -0.554 29.764 30.300 0.029 0.000 0.857 77 R HN 0.547 nan 8.270 nan 0.000 0.435 78 R N 0.556 121.078 120.500 0.037 0.000 2.136 78 R HA -0.206 4.138 4.340 0.005 0.000 0.242 78 R C 2.200 178.532 176.300 0.054 0.000 1.131 78 R CA 2.378 58.502 56.100 0.040 0.000 0.937 78 R CB -0.251 30.069 30.300 0.033 0.000 0.863 78 R HN -0.062 nan 8.270 nan 0.000 0.435 79 K N 0.064 120.494 120.400 0.051 0.000 2.147 79 K HA -0.092 4.231 4.320 0.005 0.000 0.205 79 K C 2.037 178.688 176.600 0.084 0.000 1.049 79 K CA 1.445 57.768 56.287 0.061 0.000 0.936 79 K CB -0.186 32.335 32.500 0.035 0.000 0.722 79 K HN 0.167 nan 8.250 nan 0.000 0.446 80 R N -0.480 120.066 120.500 0.077 0.000 2.057 80 R HA -0.036 4.307 4.340 0.005 0.000 0.229 80 R C 1.948 178.341 176.300 0.155 0.000 1.136 80 R CA 1.344 57.508 56.100 0.107 0.000 0.952 80 R CB -0.215 30.136 30.300 0.086 0.000 0.848 80 R HN -0.033 nan 8.270 nan 0.000 0.430 81 V N 1.469 121.453 119.914 0.116 0.000 2.407 81 V HA -0.239 3.884 4.120 0.005 0.000 0.248 81 V C 2.276 178.431 176.094 0.102 0.000 1.055 81 V CA 1.585 63.946 62.300 0.101 0.000 1.049 81 V CB -0.442 31.412 31.823 0.052 0.000 0.662 81 V HN 0.363 nan 8.190 nan 0.000 0.455 82 L N -0.813 120.472 121.223 0.104 0.000 2.313 82 L HA -0.103 4.241 4.340 0.005 0.000 0.214 82 L C 2.469 179.421 176.870 0.138 0.000 1.119 82 L CA 1.428 56.326 54.840 0.097 0.000 0.809 82 L CB -0.661 41.448 42.059 0.083 0.000 0.933 82 L HN 0.445 nan 8.230 nan 0.000 0.449 83 H N 0.212 119.325 119.070 0.072 0.000 2.372 83 H HA -0.123 4.435 4.556 0.005 0.000 0.301 83 H C 1.837 177.221 175.328 0.093 0.000 1.065 83 H CA 1.504 57.585 56.048 0.055 0.000 1.364 83 H CB 0.272 30.049 29.762 0.026 0.000 1.406 83 H HN 0.134 nan 8.280 nan 0.000 0.521 84 D N 0.212 120.781 120.400 0.281 0.000 2.123 84 D HA -0.161 4.482 4.640 0.005 0.000 0.196 84 D C 2.156 178.591 176.300 0.225 0.000 0.992 84 D CA 1.418 55.653 54.000 0.392 0.000 0.833 84 D CB -0.593 40.413 40.800 0.343 0.000 0.954 84 D HN 0.538 nan 8.370 nan 0.000 0.455 85 A N 0.085 122.966 122.820 0.103 0.000 1.972 85 A HA -0.170 4.153 4.320 0.005 0.000 0.219 85 A C 2.481 180.108 177.584 0.073 0.000 1.169 85 A CA 1.220 53.286 52.037 0.048 0.000 0.635 85 A CB -0.789 18.219 19.000 0.013 0.000 0.810 85 A HN 0.364 nan 8.150 nan 0.000 0.446 86 C N -1.419 117.928 119.300 0.078 0.000 2.450 86 C HA 0.001 4.464 4.460 0.005 0.000 0.279 86 C C 2.698 177.800 174.990 0.187 0.000 1.335 86 C CA 0.864 59.989 59.018 0.179 0.000 1.749 86 C CB -1.109 26.717 27.740 0.143 0.000 1.963 86 C HN 0.457 nan 8.230 nan 0.000 0.501 87 V N 0.033 119.959 119.914 0.020 0.000 2.323 87 V HA -0.211 3.912 4.120 0.005 0.000 0.244 87 V C 2.498 178.695 176.094 0.171 0.000 1.041 87 V CA 2.119 64.403 62.300 -0.028 0.000 1.025 87 V CB -0.859 30.781 31.823 -0.304 0.000 0.656 87 V HN 0.640 nan 8.190 nan 0.000 0.451 88 C N 0.967 120.429 119.300 0.271 0.000 2.413 88 C HA -0.096 4.367 4.460 0.005 0.000 0.276 88 C C 2.960 178.063 174.990 0.189 0.000 1.248 88 C CA 0.759 59.905 59.018 0.213 0.000 1.742 88 C CB -1.768 26.052 27.740 0.133 0.000 2.017 88 C HN 0.684 nan 8.230 nan 0.000 0.481 89 G N -0.677 108.219 108.800 0.161 0.000 2.513 89 G HA2 -0.309 3.655 3.960 0.005 0.000 0.219 89 G HA3 -0.309 3.655 3.960 0.005 0.000 0.219 89 G C 1.369 176.384 174.900 0.191 0.000 1.160 89 G CA 0.904 46.077 45.100 0.122 0.000 0.767 89 G HN 0.708 nan 8.290 nan 0.000 0.571 90 W N 0.167 121.658 121.300 0.317 0.000 2.519 90 W HA 0.236 4.899 4.660 0.005 0.000 0.266 90 W C 2.871 179.501 176.519 0.185 0.000 1.253 90 W CA 0.126 57.616 57.345 0.241 0.000 1.274 90 W CB -0.046 29.401 29.460 -0.022 0.000 1.114 90 W HN 0.132 nan 8.180 nan 0.000 0.596 91 M N -0.323 119.444 119.600 0.277 0.000 2.159 91 M HA -0.226 4.257 4.480 0.005 0.000 0.263 91 M C 1.880 178.471 176.300 0.485 0.000 1.063 91 M CA 1.558 56.977 55.300 0.198 0.000 1.110 91 M CB -0.523 32.031 32.600 -0.076 0.000 1.374 91 M HN -0.031 nan 8.290 nan 0.000 0.411 92 I N -0.349 120.502 120.570 0.469 0.000 2.252 92 I HA -0.223 3.950 4.170 0.005 0.000 0.245 92 I C 2.178 178.582 176.117 0.477 0.000 1.102 92 I CA 1.180 62.773 61.300 0.488 0.000 1.385 92 I CB -0.916 37.287 38.000 0.338 0.000 1.064 92 I HN 0.314 nan 8.210 nan 0.000 0.414 93 E N 0.742 121.234 120.200 0.488 0.000 2.150 93 E HA -0.142 4.211 4.350 0.005 0.000 0.193 93 E C 2.174 179.137 176.600 0.606 0.000 0.985 93 E CA 1.224 57.936 56.400 0.520 0.000 0.814 93 E CB -0.212 29.792 29.700 0.506 0.000 0.752 93 E HN 0.522 nan 8.360 nan 0.000 0.466 94 F N 0.264 120.471 119.950 0.428 0.000 2.293 94 F HA -0.103 4.427 4.527 0.005 0.000 0.297 94 F C 2.295 178.268 175.800 0.289 0.000 1.089 94 F CA -0.070 58.145 58.000 0.359 0.000 1.377 94 F CB -0.024 39.183 39.000 0.344 0.000 1.051 94 F HN 0.026 nan 8.300 nan 0.000 0.511 95 L N 0.512 122.042 121.223 0.512 0.000 1.994 95 L HA -0.252 4.092 4.340 0.005 0.000 0.208 95 L C 2.436 179.502 176.870 0.327 0.000 1.071 95 L CA 1.886 56.949 54.840 0.371 0.000 0.745 95 L CB -0.985 41.297 42.059 0.371 0.000 0.892 95 L HN 0.169 nan 8.230 nan 0.000 0.431 96 Q N -0.829 119.154 119.800 0.305 0.000 2.061 96 Q HA -0.248 4.096 4.340 0.005 0.000 0.204 96 Q C 2.145 178.270 176.000 0.208 0.000 0.984 96 Q CA 1.957 57.889 55.803 0.216 0.000 0.846 96 Q CB -0.279 28.657 28.738 0.330 0.000 0.902 96 Q HN 0.672 nan 8.270 nan 0.000 0.421 97 A N 0.930 123.876 122.820 0.211 0.000 1.948 97 A HA -0.273 4.050 4.320 0.005 0.000 0.220 97 A C 2.006 179.636 177.584 0.076 0.000 1.177 97 A CA 1.872 53.979 52.037 0.117 0.000 0.636 97 A CB -1.185 17.844 19.000 0.048 0.000 0.815 97 A HN 0.727 nan 8.150 nan 0.000 0.449 98 H N -2.212 116.854 119.070 -0.007 0.000 2.293 98 H HA -0.191 4.368 4.556 0.005 0.000 0.300 98 H C 1.937 177.176 175.328 -0.150 0.000 1.082 98 H CA 2.193 58.165 56.048 -0.127 0.000 1.308 98 H CB -0.332 29.301 29.762 -0.216 0.000 1.375 98 H HN 0.508 nan 8.280 nan 0.000 0.495 99 Y N 0.298 120.439 120.300 -0.264 0.000 2.224 99 Y HA -0.163 4.390 4.550 0.005 0.000 0.289 99 Y C 2.717 178.517 175.900 -0.167 0.000 1.146 99 Y CA 0.784 58.702 58.100 -0.302 0.000 1.182 99 Y CB -0.304 38.026 38.460 -0.216 0.000 0.983 99 Y HN 0.195 nan 8.280 nan 0.000 0.524 100 L N -1.249 120.021 121.223 0.079 0.000 2.056 100 L HA -0.150 4.193 4.340 0.005 0.000 0.207 100 L C 2.382 179.288 176.870 0.061 0.000 1.078 100 L CA 1.199 56.093 54.840 0.089 0.000 0.749 100 L CB -1.167 40.963 42.059 0.119 0.000 0.901 100 L HN 0.021 nan 8.230 nan 0.000 0.433 101 V N -0.470 119.457 119.914 0.022 0.000 2.407 101 V HA -0.212 3.912 4.120 0.005 0.000 0.248 101 V C 2.429 178.521 176.094 -0.002 0.000 1.055 101 V CA 1.372 63.709 62.300 0.061 0.000 1.049 101 V CB -0.442 31.408 31.823 0.044 0.000 0.662 101 V HN 0.447 nan 8.190 nan 0.000 0.455 102 E N -0.255 119.882 120.200 -0.105 0.000 2.216 102 E HA -0.182 4.171 4.350 0.005 0.000 0.192 102 E C 1.857 178.406 176.600 -0.085 0.000 0.988 102 E CA 1.244 57.565 56.400 -0.132 0.000 0.834 102 E CB -0.177 29.378 29.700 -0.242 0.000 0.772 102 E HN 0.708 nan 8.360 nan 0.000 0.479 103 D N 0.813 121.195 120.400 -0.030 0.000 2.194 103 D HA -0.111 4.532 4.640 0.005 0.000 0.204 103 D C 1.295 177.592 176.300 -0.004 0.000 0.964 103 D CA 0.788 54.792 54.000 0.007 0.000 0.846 103 D CB 0.251 41.085 40.800 0.057 0.000 0.962 103 D HN -0.082 nan 8.370 nan 0.000 0.490 104 D N -0.072 120.333 120.400 0.007 0.000 2.149 104 D HA -0.075 4.568 4.640 0.005 0.000 0.201 104 D C 2.198 178.348 176.300 -0.250 0.000 0.972 104 D CA 0.501 54.530 54.000 0.047 0.000 0.835 104 D CB -0.047 40.910 40.800 0.261 0.000 0.966 104 D HN 0.371 nan 8.370 nan 0.000 0.476 105 I N 0.479 120.722 120.570 -0.546 0.000 2.179 105 I HA -0.262 3.911 4.170 0.005 0.000 0.242 105 I C 2.414 178.333 176.117 -0.330 0.000 1.088 105 I CA 0.962 61.796 61.300 -0.778 0.000 1.357 105 I CB -0.246 37.449 38.000 -0.509 0.000 1.051 105 I HN -0.033 nan 8.210 nan 0.000 0.409 106 M N 0.165 119.663 119.600 -0.170 0.000 2.117 106 M HA -0.207 4.276 4.480 0.005 0.000 0.262 106 M C 1.280 177.563 176.300 -0.028 0.000 1.065 106 M CA 1.720 56.979 55.300 -0.069 0.000 1.114 106 M CB -0.358 32.228 32.600 -0.024 0.000 1.361 106 M HN 0.102 nan 8.290 nan 0.000 0.408 107 D N -0.492 119.897 120.400 -0.018 0.000 2.340 107 D HA -0.003 4.640 4.640 0.005 0.000 0.220 107 D C 0.292 176.621 176.300 0.048 0.000 1.039 107 D CA 0.338 54.357 54.000 0.030 0.000 0.866 107 D CB -0.365 40.466 40.800 0.051 0.000 0.913 107 D HN 0.271 nan 8.370 nan 0.000 0.523 108 N N 0.048 118.766 118.700 0.031 0.000 2.693 108 N HA -0.208 4.535 4.740 0.005 0.000 0.249 108 N C -0.859 174.768 175.510 0.195 0.000 1.119 108 N CA 0.524 53.651 53.050 0.128 0.000 0.717 108 N CB -1.125 37.417 38.487 0.092 0.000 1.071 108 N HN -0.061 nan 8.380 nan 0.000 0.555 109 S N -1.145 114.679 115.700 0.206 0.000 2.587 109 S HA 0.226 4.700 4.470 0.005 0.000 0.260 109 S C 1.470 176.198 174.600 0.214 0.000 1.353 109 S CA -0.023 58.289 58.200 0.186 0.000 0.995 109 S CB 1.862 65.165 63.200 0.171 0.000 0.912 109 S HN 0.481 nan 8.310 nan 0.000 0.568 110 V N -0.413 119.563 119.914 0.103 0.000 3.480 110 V HA 0.312 4.435 4.120 0.005 0.000 0.263 110 V C 0.243 176.338 176.094 0.000 0.000 1.442 110 V CA 0.718 63.028 62.300 0.016 0.000 1.053 110 V CB 0.647 32.465 31.823 -0.009 0.000 0.846 110 V HN 0.748 nan 8.190 nan 0.000 0.440 111 T N 1.745 116.324 114.554 0.042 0.000 2.900 111 T HA 0.696 5.049 4.350 0.005 0.000 0.295 111 T C -1.111 173.634 174.700 0.077 0.000 1.044 111 T CA -0.546 61.579 62.100 0.041 0.000 0.995 111 T CB 1.936 70.815 68.868 0.018 0.000 1.072 111 T HN 0.614 nan 8.240 nan 0.000 0.473 112 R N 1.920 122.472 120.500 0.087 0.000 2.518 112 R HA 0.518 4.862 4.340 0.005 0.000 0.287 112 R C -0.440 175.908 176.300 0.081 0.000 1.135 112 R CA -0.530 55.627 56.100 0.096 0.000 0.967 112 R CB 0.584 30.963 30.300 0.133 0.000 1.212 112 R HN 0.696 nan 8.270 nan 0.000 0.422 113 R N 3.249 123.784 120.500 0.057 0.000 3.531 113 R HA -0.206 4.137 4.340 0.005 0.000 0.280 113 R C 0.669 176.991 176.300 0.037 0.000 1.130 113 R CA 1.010 57.135 56.100 0.042 0.000 0.757 113 R CB -1.700 28.628 30.300 0.046 0.000 1.218 113 R HN 1.266 nan 8.270 nan 0.000 0.454 114 G N -0.735 108.082 108.800 0.030 0.000 2.267 114 G HA2 -0.398 3.565 3.960 0.005 0.000 0.257 114 G HA3 -0.398 3.565 3.960 0.005 0.000 0.257 114 G C 0.081 174.994 174.900 0.022 0.000 0.998 114 G CA 1.129 46.241 45.100 0.019 0.000 0.620 114 G HN 0.395 nan 8.290 nan 0.000 0.529 115 K N 0.999 121.427 120.400 0.047 0.000 2.221 115 K HA 0.646 4.969 4.320 0.005 0.000 0.243 115 K C -2.719 173.917 176.600 0.059 0.000 0.968 115 K CA -2.315 54.003 56.287 0.052 0.000 0.846 115 K CB 1.646 34.212 32.500 0.111 0.000 1.141 115 K HN -0.018 nan 8.250 nan 0.000 0.434 116 P HA 0.032 nan 4.420 nan 0.000 0.269 116 P C -0.407 176.998 177.300 0.174 0.000 1.209 116 P CA -0.515 62.569 63.100 -0.027 0.000 0.776 116 P CB 0.360 31.918 31.700 -0.237 0.000 0.876 117 C N 2.476 121.853 119.300 0.128 0.000 2.746 117 C HA -0.067 4.396 4.460 0.005 0.000 0.403 117 C C 2.159 177.369 174.990 0.367 0.000 1.270 117 C CA -0.265 58.904 59.018 0.252 0.000 1.978 117 C CB -0.924 26.986 27.740 0.283 0.000 2.724 117 C HN 0.763 nan 8.230 nan 0.000 0.678 118 W N 1.478 122.869 121.300 0.152 0.000 2.318 118 W HA -0.210 4.453 4.660 0.006 0.000 0.313 118 W C 2.127 178.709 176.519 0.106 0.000 1.221 118 W CA 2.241 59.552 57.345 -0.057 0.000 1.266 118 W CB -0.474 28.944 29.460 -0.070 0.000 1.150 118 W HN 0.991 nan 8.180 nan 0.000 0.496 119 Y N 0.572 120.902 120.300 0.050 0.000 2.497 119 Y HA 0.075 4.628 4.550 0.005 0.000 0.292 119 Y C 1.702 177.574 175.900 -0.047 0.000 1.137 119 Y CA 1.159 59.226 58.100 -0.055 0.000 1.285 119 Y CB -1.254 37.236 38.460 0.049 0.000 0.991 119 Y HN -0.197 nan 8.280 nan 0.000 0.556 120 R N 0.550 120.711 120.500 -0.566 0.000 2.702 120 R HA 0.139 4.483 4.340 0.005 0.000 0.314 120 R C -0.909 175.250 176.300 -0.234 0.000 1.152 120 R CA -0.256 55.546 56.100 -0.497 0.000 1.097 120 R CB -0.361 29.584 30.300 -0.593 0.000 1.343 120 R HN 0.315 nan 8.270 nan 0.000 0.575 121 H N -0.243 118.608 119.070 -0.364 0.000 2.502 121 H HA 0.151 4.710 4.556 0.005 0.000 0.327 121 H C -1.498 173.676 175.328 -0.257 0.000 1.099 121 H CA -2.085 53.768 56.048 -0.325 0.000 1.323 121 H CB 1.315 30.762 29.762 -0.525 0.000 1.450 121 H HN -0.113 nan 8.280 nan 0.000 0.502 122 P HA -0.233 nan 4.420 nan 0.000 0.219 122 P C 0.503 177.764 177.300 -0.064 0.000 1.161 122 P CA 1.789 64.832 63.100 -0.094 0.000 0.909 122 P CB 0.270 31.921 31.700 -0.082 0.000 0.793 123 D N -1.774 118.598 120.400 -0.047 0.000 2.358 123 D HA 0.091 4.734 4.640 0.005 0.000 0.224 123 D C -0.583 175.699 176.300 -0.030 0.000 1.123 123 D CA -0.047 53.946 54.000 -0.012 0.000 0.833 123 D CB 0.034 40.868 40.800 0.056 0.000 0.946 123 D HN -0.137 nan 8.370 nan 0.000 0.505 124 V N 1.532 121.356 119.914 -0.149 0.000 2.370 124 V HA 0.282 4.405 4.120 0.005 0.000 0.279 124 V C 0.732 176.768 176.094 -0.096 0.000 1.029 124 V CA -0.738 61.438 62.300 -0.207 0.000 0.870 124 V CB 1.190 32.586 31.823 -0.712 0.000 0.984 124 V HN 0.234 nan 8.190 nan 0.000 0.451 125 T N 1.652 116.194 114.554 -0.020 0.000 2.913 125 T HA 0.305 4.658 4.350 0.005 0.000 0.287 125 T C 1.209 175.942 174.700 0.056 0.000 1.008 125 T CA 0.125 62.232 62.100 0.011 0.000 1.067 125 T CB 1.768 70.641 68.868 0.009 0.000 0.996 125 T HN 0.466 nan 8.240 nan 0.000 0.513 126 V N 2.291 122.260 119.914 0.091 0.000 2.515 126 V HA -0.168 3.955 4.120 0.005 0.000 0.250 126 V C 2.580 178.724 176.094 0.082 0.000 1.058 126 V CA 2.112 64.490 62.300 0.130 0.000 1.064 126 V CB -1.126 30.788 31.823 0.152 0.000 0.675 126 V HN 1.016 nan 8.190 nan 0.000 0.461 127 Q N -0.497 119.337 119.800 0.056 0.000 2.084 127 Q HA -0.254 4.089 4.340 0.005 0.000 0.202 127 Q C 2.383 178.414 176.000 0.052 0.000 0.978 127 Q CA 2.342 58.168 55.803 0.040 0.000 0.844 127 Q CB -1.186 27.565 28.738 0.023 0.000 0.898 127 Q HN 0.640 nan 8.270 nan 0.000 0.426 128 C N 0.532 119.869 119.300 0.063 0.000 2.475 128 C HA 0.211 4.674 4.460 0.005 0.000 0.279 128 C C 2.942 178.046 174.990 0.190 0.000 1.322 128 C CA 0.726 59.799 59.018 0.092 0.000 1.734 128 C CB -1.161 26.617 27.740 0.064 0.000 2.005 128 C HN 0.692 nan 8.230 nan 0.000 0.495 129 A N 0.736 123.680 122.820 0.207 0.000 1.883 129 A HA -0.120 4.204 4.320 0.005 0.000 0.217 129 A C 2.068 179.783 177.584 0.219 0.000 1.186 129 A CA 2.026 54.257 52.037 0.322 0.000 0.624 129 A CB -0.756 18.419 19.000 0.291 0.000 0.822 129 A HN 0.641 nan 8.150 nan 0.000 0.444 130 I N -0.359 120.282 120.570 0.117 0.000 2.151 130 I HA -0.320 3.853 4.170 0.005 0.000 0.243 130 I C 2.445 178.591 176.117 0.049 0.000 1.080 130 I CA 2.004 63.336 61.300 0.054 0.000 1.339 130 I CB -0.428 37.587 38.000 0.025 0.000 1.039 130 I HN 0.451 nan 8.210 nan 0.000 0.409 131 N N 0.661 119.393 118.700 0.052 0.000 2.244 131 N HA -0.184 4.559 4.740 0.005 0.000 0.183 131 N C 1.410 176.920 175.510 -0.000 0.000 1.016 131 N CA 1.209 54.271 53.050 0.020 0.000 0.866 131 N CB -0.017 38.480 38.487 0.017 0.000 0.980 131 N HN 0.204 nan 8.380 nan 0.000 0.430 132 D N -0.642 119.804 120.400 0.076 0.000 2.144 132 D HA -0.086 4.557 4.640 0.005 0.000 0.199 132 D C 1.860 178.098 176.300 -0.103 0.000 0.984 132 D CA 1.277 55.291 54.000 0.023 0.000 0.834 132 D CB -0.812 40.135 40.800 0.244 0.000 0.955 132 D HN 0.435 nan 8.370 nan 0.000 0.465 133 G N 1.094 109.887 108.800 -0.012 0.000 2.446 133 G HA2 -0.220 3.743 3.960 0.005 0.000 0.217 133 G HA3 -0.220 3.743 3.960 0.005 0.000 0.217 133 G C 1.783 176.755 174.900 0.120 0.000 1.168 133 G CA 0.440 45.555 45.100 0.025 0.000 0.771 133 G HN 0.261 nan 8.290 nan 0.000 0.551 134 L N -0.097 121.145 121.223 0.031 0.000 2.042 134 L HA -0.064 4.279 4.340 0.005 0.000 0.210 134 L C 2.966 179.694 176.870 -0.237 0.000 1.076 134 L CA 0.621 55.419 54.840 -0.069 0.000 0.749 134 L CB -0.593 41.436 42.059 -0.050 0.000 0.893 134 L HN 0.197 nan 8.230 nan 0.000 0.432 135 L N -0.325 120.691 121.223 -0.345 0.000 2.013 135 L HA -0.276 4.067 4.340 0.005 0.000 0.212 135 L C 2.630 178.910 176.870 -0.983 0.000 1.073 135 L CA 1.409 55.819 54.840 -0.715 0.000 0.753 135 L CB -0.484 41.089 42.059 -0.809 0.000 0.890 135 L HN 0.245 nan 8.230 nan 0.000 0.432 136 L N -0.234 120.611 121.223 -0.630 0.000 2.042 136 L HA -0.278 4.065 4.340 0.005 0.000 0.210 136 L C 2.675 179.534 176.870 -0.019 0.000 1.076 136 L CA 1.598 56.328 54.840 -0.182 0.000 0.749 136 L CB -0.476 41.577 42.059 -0.009 0.000 0.893 136 L HN 0.233 nan 8.230 nan 0.000 0.432 137 K N -0.324 119.937 120.400 -0.232 0.000 2.002 137 K HA -0.160 4.164 4.320 0.005 0.000 0.209 137 K C 2.261 178.725 176.600 -0.227 0.000 1.048 137 K CA 1.729 57.817 56.287 -0.332 0.000 0.930 137 K CB -0.182 31.855 32.500 -0.771 0.000 0.714 137 K HN 0.023 nan 8.250 nan 0.000 0.438 138 S N 0.041 115.623 115.700 -0.196 0.000 2.387 138 S HA -0.164 4.310 4.470 0.005 0.000 0.230 138 S C 1.397 176.038 174.600 0.067 0.000 1.035 138 S CA 1.361 59.530 58.200 -0.051 0.000 1.014 138 S CB -0.402 62.727 63.200 -0.118 0.000 0.836 138 S HN 0.425 nan 8.310 nan 0.000 0.466 139 W N 1.925 123.208 121.300 -0.028 0.000 2.342 139 W HA -0.113 4.551 4.660 0.006 0.000 0.297 139 W C 2.848 179.295 176.519 -0.119 0.000 1.213 139 W CA 1.565 58.891 57.345 -0.032 0.000 1.251 139 W CB -1.861 27.662 29.460 0.105 0.000 1.136 139 W HN 0.501 nan 8.180 nan 0.000 0.526 140 T N -2.917 111.673 114.554 0.060 0.000 2.759 140 T HA -0.250 4.103 4.350 0.005 0.000 0.269 140 T C 1.485 176.097 174.700 -0.147 0.000 1.042 140 T CA 1.953 63.985 62.100 -0.112 0.000 1.140 140 T CB -0.876 67.960 68.868 -0.052 0.000 0.864 140 T HN 0.317 nan 8.240 nan 0.000 0.455 141 H N 0.495 119.614 119.070 0.081 0.000 2.395 141 H HA 0.149 4.708 4.556 0.005 0.000 0.299 141 H C 2.488 177.865 175.328 0.081 0.000 1.070 141 H CA 1.228 57.318 56.048 0.069 0.000 1.356 141 H CB -0.147 29.672 29.762 0.094 0.000 1.401 141 H HN 0.177 nan 8.280 nan 0.000 0.524 142 M N 0.715 120.451 119.600 0.227 0.000 2.067 142 M HA -0.143 4.340 4.480 0.005 0.000 0.260 142 M C 2.551 178.962 176.300 0.186 0.000 1.069 142 M CA 1.508 56.949 55.300 0.236 0.000 1.117 142 M CB -0.891 31.869 32.600 0.267 0.000 1.334 142 M HN 0.495 nan 8.290 nan 0.000 0.407 143 M N -0.547 119.117 119.600 0.108 0.000 2.159 143 M HA 0.002 4.485 4.480 0.005 0.000 0.263 143 M C 2.210 178.493 176.300 -0.028 0.000 1.063 143 M CA 1.984 57.306 55.300 0.037 0.000 1.110 143 M CB -0.933 31.650 32.600 -0.028 0.000 1.374 143 M HN 0.083 nan 8.290 nan 0.000 0.411 144 A N 1.003 123.807 122.820 -0.027 0.000 1.892 144 A HA -0.194 4.129 4.320 0.005 0.000 0.218 144 A C 2.225 179.801 177.584 -0.014 0.000 1.188 144 A CA 2.386 54.421 52.037 -0.003 0.000 0.631 144 A CB -0.727 18.338 19.000 0.109 0.000 0.822 144 A HN 0.668 nan 8.150 nan 0.000 0.447 145 M N -1.420 118.190 119.600 0.016 0.000 2.288 145 M HA -0.053 4.431 4.480 0.005 0.000 0.266 145 M C 1.938 178.156 176.300 -0.137 0.000 1.072 145 M CA 1.877 57.176 55.300 -0.002 0.000 1.132 145 M CB -0.524 32.106 32.600 0.049 0.000 1.386 145 M HN 0.660 nan 8.290 nan 0.000 0.432 146 H N -0.807 118.034 119.070 -0.381 0.000 2.353 146 H HA -0.152 4.407 4.556 0.005 0.000 0.300 146 H C 1.298 176.141 175.328 -0.808 0.000 1.090 146 H CA 2.157 57.748 56.048 -0.762 0.000 1.327 146 H CB -0.159 28.664 29.762 -1.565 0.000 1.383 146 H HN 0.477 nan 8.280 nan 0.000 0.508 147 F N -0.738 118.827 119.950 -0.642 0.000 2.530 147 F HA 0.029 4.560 4.527 0.006 0.000 0.292 147 F C 1.025 176.528 175.800 -0.494 0.000 1.109 147 F CA 0.025 57.583 58.000 -0.737 0.000 1.450 147 F CB 0.302 38.769 39.000 -0.889 0.000 1.114 147 F HN 0.056 nan 8.300 nan 0.000 0.560 148 F N -0.706 119.246 119.950 0.005 0.000 2.708 148 F HA 0.443 4.973 4.527 0.005 0.000 0.300 148 F C 1.678 177.398 175.800 -0.134 0.000 1.118 148 F CA -0.752 57.211 58.000 -0.061 0.000 1.307 148 F CB -1.261 37.754 39.000 0.024 0.000 0.986 148 F HN -0.106 nan 8.300 nan 0.000 0.522 149 A N -0.066 122.747 122.820 -0.012 0.000 1.917 149 A HA -0.185 4.138 4.320 0.005 0.000 0.219 149 A C 1.604 179.153 177.584 -0.058 0.000 1.182 149 A CA 2.089 54.100 52.037 -0.043 0.000 0.633 149 A CB -0.435 18.512 19.000 -0.089 0.000 0.819 149 A HN 0.204 nan 8.150 nan 0.000 0.448 150 D N -0.347 120.006 120.400 -0.077 0.000 2.395 150 D HA 0.099 4.742 4.640 0.005 0.000 0.226 150 D C -0.034 176.178 176.300 -0.148 0.000 1.146 150 D CA 0.078 54.023 54.000 -0.092 0.000 0.830 150 D CB 0.081 40.834 40.800 -0.078 0.000 0.958 150 D HN 0.195 nan 8.370 nan 0.000 0.501 151 R N 1.059 121.420 120.500 -0.230 0.000 2.346 151 R HA 0.238 4.581 4.340 0.005 0.000 0.311 151 R C -1.607 174.437 176.300 -0.425 0.000 0.983 151 R CA -1.715 54.077 56.100 -0.513 0.000 0.880 151 R CB 1.102 30.713 30.300 -1.150 0.000 1.100 151 R HN -0.124 nan 8.270 nan 0.000 0.453 152 P HA -0.109 nan 4.420 nan 0.000 0.222 152 P C 0.839 178.097 177.300 -0.071 0.000 1.147 152 P CA 1.089 64.106 63.100 -0.138 0.000 0.790 152 P CB -0.048 31.615 31.700 -0.061 0.000 0.780 153 F N -1.752 118.173 119.950 -0.042 0.000 2.789 153 F HA 0.229 4.759 4.527 0.005 0.000 0.300 153 F C 1.744 177.514 175.800 -0.050 0.000 1.132 153 F CA -0.622 57.342 58.000 -0.060 0.000 1.404 153 F CB -1.734 37.203 39.000 -0.105 0.000 1.114 153 F HN -0.251 nan 8.300 nan 0.000 0.584 154 L N 1.796 123.044 121.223 0.041 0.000 1.997 154 L HA -0.288 4.055 4.340 0.005 0.000 0.216 154 L C 2.559 179.511 176.870 0.137 0.000 1.074 154 L CA 2.358 57.266 54.840 0.114 0.000 0.763 154 L CB -0.980 41.104 42.059 0.041 0.000 0.890 154 L HN 0.389 nan 8.230 nan 0.000 0.434 155 Q N -0.973 118.881 119.800 0.091 0.000 2.045 155 Q HA -0.314 4.029 4.340 0.005 0.000 0.206 155 Q C 1.920 177.980 176.000 0.100 0.000 0.991 155 Q CA 2.208 58.060 55.803 0.082 0.000 0.851 155 Q CB -0.763 28.008 28.738 0.055 0.000 0.911 155 Q HN 0.677 nan 8.270 nan 0.000 0.418 156 D N 0.094 120.559 120.400 0.108 0.000 2.234 156 D HA -0.095 4.548 4.640 0.005 0.000 0.205 156 D C 1.728 178.095 176.300 0.112 0.000 0.962 156 D CA 0.141 54.200 54.000 0.098 0.000 0.855 156 D CB 0.107 40.955 40.800 0.081 0.000 0.951 156 D HN 0.099 nan 8.370 nan 0.000 0.500 157 L N 0.124 121.431 121.223 0.140 0.000 1.994 157 L HA -0.026 4.318 4.340 0.005 0.000 0.208 157 L C 2.026 179.013 176.870 0.196 0.000 1.071 157 L CA 1.572 56.489 54.840 0.128 0.000 0.745 157 L CB -0.481 41.657 42.059 0.133 0.000 0.892 157 L HN 0.169 nan 8.230 nan 0.000 0.431 158 L N -1.550 119.794 121.223 0.202 0.000 2.109 158 L HA -0.215 4.128 4.340 0.005 0.000 0.207 158 L C 2.834 179.855 176.870 0.252 0.000 1.086 158 L CA 1.105 56.098 54.840 0.256 0.000 0.760 158 L CB -0.798 41.383 42.059 0.204 0.000 0.910 158 L HN 0.533 nan 8.230 nan 0.000 0.437 159 C N 0.732 120.135 119.300 0.171 0.000 2.425 159 C HA -0.141 4.323 4.460 0.005 0.000 0.277 159 C C 2.972 178.053 174.990 0.152 0.000 1.280 159 C CA 0.839 59.939 59.018 0.136 0.000 1.744 159 C CB -0.702 27.094 27.740 0.094 0.000 1.989 159 C HN 0.423 nan 8.230 nan 0.000 0.491 160 R N -0.971 119.629 120.500 0.168 0.000 2.090 160 R HA -0.002 4.342 4.340 0.005 0.000 0.228 160 R C 2.159 178.587 176.300 0.213 0.000 1.110 160 R CA 1.648 57.846 56.100 0.163 0.000 0.973 160 R CB -0.710 29.674 30.300 0.141 0.000 0.869 160 R HN 0.671 nan 8.270 nan 0.000 0.440 161 F N 2.477 122.505 119.950 0.131 0.000 2.102 161 F HA -0.202 4.328 4.527 0.005 0.000 0.298 161 F C 1.866 177.773 175.800 0.177 0.000 1.105 161 F CA 1.507 59.604 58.000 0.162 0.000 1.239 161 F CB -0.098 39.011 39.000 0.182 0.000 0.991 161 F HN -0.058 nan 8.300 nan 0.000 0.474 162 N N 0.485 119.345 118.700 0.267 0.000 2.166 162 N HA -0.185 4.558 4.740 0.005 0.000 0.186 162 N C 1.956 177.526 175.510 0.101 0.000 1.019 162 N CA 1.181 54.334 53.050 0.170 0.000 0.856 162 N CB -0.527 38.079 38.487 0.199 0.000 0.993 162 N HN 0.336 nan 8.380 nan 0.000 0.426 163 R N 0.552 121.113 120.500 0.102 0.000 2.096 163 R HA -0.012 4.331 4.340 0.005 0.000 0.235 163 R C 1.727 178.060 176.300 0.055 0.000 1.127 163 R CA 0.883 57.045 56.100 0.104 0.000 0.968 163 R CB -0.041 30.309 30.300 0.084 0.000 0.861 163 R HN -0.018 nan 8.270 nan 0.000 0.440 164 V N 1.043 120.960 119.914 0.004 0.000 2.591 164 V HA -0.165 3.958 4.120 0.005 0.000 0.249 164 V C 1.840 177.915 176.094 -0.032 0.000 1.053 164 V CA 1.787 64.070 62.300 -0.027 0.000 1.068 164 V CB -0.371 31.474 31.823 0.037 0.000 0.689 164 V HN 0.439 nan 8.190 nan 0.000 0.462 165 D N -0.024 120.333 120.400 -0.071 0.000 2.108 165 D HA -0.296 4.347 4.640 0.005 0.000 0.190 165 D C 2.062 178.467 176.300 0.174 0.000 0.995 165 D CA 1.929 55.957 54.000 0.046 0.000 0.834 165 D CB -0.363 40.438 40.800 0.003 0.000 0.967 165 D HN 0.404 nan 8.370 nan 0.000 0.446 166 Y N 1.202 121.514 120.300 0.020 0.000 2.062 166 Y HA -0.273 4.281 4.550 0.005 0.000 0.276 166 Y C 2.557 178.430 175.900 -0.044 0.000 1.189 166 Y CA 2.385 60.486 58.100 0.001 0.000 1.130 166 Y CB -1.064 37.383 38.460 -0.022 0.000 0.959 166 Y HN 0.035 nan 8.280 nan 0.000 0.499 167 T N -0.483 113.971 114.554 -0.167 0.000 2.699 167 T HA -0.196 4.157 4.350 0.005 0.000 0.268 167 T C 1.737 176.354 174.700 -0.138 0.000 1.036 167 T CA 2.271 64.222 62.100 -0.248 0.000 1.147 167 T CB -0.451 68.252 68.868 -0.274 0.000 0.862 167 T HN 0.506 nan 8.240 nan 0.000 0.446 168 T N 1.457 115.937 114.554 -0.123 0.000 2.857 168 T HA 0.109 4.462 4.350 0.005 0.000 0.266 168 T C 2.324 176.851 174.700 -0.288 0.000 1.048 168 T CA 0.949 62.903 62.100 -0.244 0.000 1.139 168 T CB -0.373 68.148 68.868 -0.579 0.000 0.874 168 T HN 0.403 nan 8.240 nan 0.000 0.455 169 A N 1.128 123.866 122.820 -0.136 0.000 1.930 169 A HA 0.011 4.334 4.320 0.005 0.000 0.217 169 A C 2.540 180.018 177.584 -0.177 0.000 1.175 169 A CA 1.007 53.031 52.037 -0.023 0.000 0.627 169 A CB -0.903 18.182 19.000 0.141 0.000 0.815 169 A HN 0.348 nan 8.150 nan 0.000 0.443 170 V N 0.053 119.755 119.914 -0.353 0.000 2.343 170 V HA -0.186 3.937 4.120 0.005 0.000 0.247 170 V C 2.843 178.621 176.094 -0.526 0.000 1.051 170 V CA 1.892 63.857 62.300 -0.559 0.000 1.036 170 V CB -1.574 29.797 31.823 -0.753 0.000 0.654 170 V HN 0.589 nan 8.190 nan 0.000 0.451 171 G N -0.852 107.825 108.800 -0.206 0.000 2.491 171 G HA2 -0.306 3.658 3.960 0.005 0.000 0.218 171 G HA3 -0.306 3.658 3.960 0.005 0.000 0.218 171 G C 1.495 176.402 174.900 0.012 0.000 1.180 171 G CA 0.785 45.918 45.100 0.055 0.000 0.774 171 G HN 0.433 nan 8.290 nan 0.000 0.562 172 Q N -0.299 119.466 119.800 -0.057 0.000 2.181 172 Q HA -0.075 4.268 4.340 0.005 0.000 0.205 172 Q C 2.595 178.584 176.000 -0.017 0.000 0.980 172 Q CA 1.098 56.890 55.803 -0.018 0.000 0.862 172 Q CB -0.447 28.285 28.738 -0.010 0.000 0.905 172 Q HN 0.548 nan 8.270 nan 0.000 0.429 173 L N -0.958 120.195 121.223 -0.117 0.000 2.156 173 L HA -0.098 4.245 4.340 0.005 0.000 0.208 173 L C 1.942 178.804 176.870 -0.013 0.000 1.095 173 L CA 1.367 56.146 54.840 -0.102 0.000 0.770 173 L CB -0.524 41.415 42.059 -0.200 0.000 0.914 173 L HN 0.126 nan 8.230 nan 0.000 0.439 174 Y N -0.198 120.109 120.300 0.011 0.000 2.089 174 Y HA -0.289 4.264 4.550 0.005 0.000 0.282 174 Y C 2.659 178.589 175.900 0.050 0.000 1.139 174 Y CA 1.226 59.344 58.100 0.029 0.000 1.123 174 Y CB -0.439 38.036 38.460 0.025 0.000 0.980 174 Y HN 0.320 nan 8.280 nan 0.000 0.493 175 D N 0.190 120.718 120.400 0.213 0.000 2.154 175 D HA -0.207 4.436 4.640 0.005 0.000 0.190 175 D C 1.916 178.302 176.300 0.142 0.000 1.003 175 D CA 1.766 55.849 54.000 0.137 0.000 0.849 175 D CB -0.121 40.742 40.800 0.105 0.000 0.942 175 D HN 0.173 nan 8.370 nan 0.000 0.446 176 V N 0.245 120.248 119.914 0.148 0.000 3.461 176 V HA -0.056 4.068 4.120 0.005 0.000 0.267 176 V C 1.608 177.861 176.094 0.266 0.000 1.186 176 V CA 1.693 64.099 62.300 0.177 0.000 1.154 176 V CB 0.227 32.124 31.823 0.122 0.000 0.802 176 V HN 0.393 nan 8.190 nan 0.000 0.474 177 T N -3.672 111.040 114.554 0.263 0.000 3.215 177 T HA 0.094 4.447 4.350 0.005 0.000 0.271 177 T C 1.396 176.316 174.700 0.367 0.000 1.012 177 T CA 0.502 62.813 62.100 0.350 0.000 0.899 177 T CB 0.324 69.333 68.868 0.234 0.000 1.089 177 T HN 0.455 nan 8.240 nan 0.000 0.552 178 S N 0.665 116.526 115.700 0.268 0.000 2.486 178 S HA 0.160 4.634 4.470 0.005 0.000 0.220 178 S C 1.499 176.199 174.600 0.166 0.000 1.011 178 S CA -0.290 58.014 58.200 0.174 0.000 0.921 178 S CB -0.416 62.822 63.200 0.064 0.000 0.785 178 S HN 0.328 nan 8.310 nan 0.000 0.517 179 M N 1.061 120.678 119.600 0.029 0.000 2.618 179 M HA 0.438 4.921 4.480 0.005 0.000 0.240 179 M C -0.741 175.343 176.300 -0.361 0.000 1.123 179 M CA 0.258 55.488 55.300 -0.117 0.000 1.060 179 M CB -0.500 31.883 32.600 -0.362 0.000 1.535 179 M HN 0.230 nan 8.290 nan 0.000 0.507 180 F N -1.260 118.827 119.950 0.228 0.000 2.523 180 F HA 0.378 4.908 4.527 0.005 0.000 0.329 180 F C 0.448 176.344 175.800 0.160 0.000 1.061 180 F CA -1.849 56.257 58.000 0.176 0.000 0.967 180 F CB 0.575 39.654 39.000 0.132 0.000 1.218 180 F HN -0.270 nan 8.300 nan 0.000 0.480 181 D N 0.659 121.255 120.400 0.326 0.000 2.348 181 D HA 0.077 4.720 4.640 0.005 0.000 0.259 181 D C 1.005 177.420 176.300 0.191 0.000 1.296 181 D CA 0.221 54.350 54.000 0.215 0.000 0.931 181 D CB 0.794 41.691 40.800 0.163 0.000 1.067 181 D HN 0.520 nan 8.370 nan 0.000 0.503 182 S N 2.986 118.790 115.700 0.174 0.000 2.420 182 S HA -0.260 4.213 4.470 0.005 0.000 0.237 182 S C 1.519 176.182 174.600 0.105 0.000 1.023 182 S CA 1.046 59.331 58.200 0.141 0.000 0.991 182 S CB -0.371 62.906 63.200 0.128 0.000 0.792 182 S HN 0.593 nan 8.310 nan 0.000 0.488 183 N N 0.972 119.730 118.700 0.096 0.000 2.381 183 N HA -0.005 4.738 4.740 0.005 0.000 0.182 183 N C 1.001 176.552 175.510 0.068 0.000 1.025 183 N CA 0.712 53.806 53.050 0.074 0.000 0.888 183 N CB 0.042 38.569 38.487 0.067 0.000 0.965 183 N HN 0.156 nan 8.380 nan 0.000 0.438 184 K N 0.632 121.081 120.400 0.083 0.000 2.440 184 K HA 0.195 4.519 4.320 0.005 0.000 0.206 184 K C -0.294 176.338 176.600 0.052 0.000 1.025 184 K CA -0.099 56.230 56.287 0.069 0.000 1.135 184 K CB 0.276 32.828 32.500 0.088 0.000 0.856 184 K HN 0.235 nan 8.250 nan 0.000 0.502 185 L N 2.725 123.981 121.223 0.054 0.000 2.399 185 L HA 0.076 4.419 4.340 0.005 0.000 0.257 185 L C -0.792 176.085 176.870 0.012 0.000 1.236 185 L CA -0.001 54.856 54.840 0.028 0.000 1.144 185 L CB -0.319 41.773 42.059 0.055 0.000 1.379 185 L HN 0.098 nan 8.230 nan 0.000 0.414 186 D N 2.762 123.160 120.400 -0.002 0.000 2.542 186 D HA 0.320 4.963 4.640 0.005 0.000 0.252 186 D C -1.931 174.359 176.300 -0.018 0.000 1.222 186 D CA -1.619 52.380 54.000 -0.003 0.000 0.895 186 D CB 2.029 42.833 40.800 0.007 0.000 1.207 186 D HN 0.020 nan 8.370 nan 0.000 0.558 187 P HA -0.048 nan 4.420 nan 0.000 0.231 187 P C 0.104 177.392 177.300 -0.020 0.000 1.154 187 P CA 0.651 63.735 63.100 -0.027 0.000 0.762 187 P CB 0.293 31.981 31.700 -0.019 0.000 0.790 188 D N -1.619 118.773 120.400 -0.012 0.000 2.271 188 D HA 0.006 4.649 4.640 0.005 0.000 0.206 188 D C 0.973 177.268 176.300 -0.008 0.000 0.967 188 D CA 0.595 54.590 54.000 -0.008 0.000 0.867 188 D CB 0.065 40.864 40.800 -0.002 0.000 0.960 188 D HN 0.040 nan 8.370 nan 0.000 0.509 189 V N 0.460 120.368 119.914 -0.010 0.000 3.234 189 V HA 0.340 4.463 4.120 0.005 0.000 0.317 189 V C 0.886 176.970 176.094 -0.017 0.000 1.081 189 V CA -0.894 61.403 62.300 -0.006 0.000 1.037 189 V CB 1.647 33.471 31.823 0.003 0.000 1.148 189 V HN -0.067 nan 8.190 nan 0.000 0.453 190 S N 0.482 116.178 115.700 -0.007 0.000 2.626 190 S HA 0.259 4.732 4.470 0.005 0.000 0.257 190 S C -0.246 174.340 174.600 -0.023 0.000 1.288 190 S CA -0.595 57.600 58.200 -0.009 0.000 0.980 190 S CB 0.226 63.434 63.200 0.013 0.000 0.975 190 S HN 0.684 nan 8.310 nan 0.000 0.577 191 Q N 2.130 121.918 119.800 -0.021 0.000 2.607 191 Q HA 0.289 4.632 4.340 0.005 0.000 0.247 191 Q C -2.513 173.592 176.000 0.175 0.000 1.033 191 Q CA -1.360 54.406 55.803 -0.062 0.000 0.769 191 Q CB 1.297 29.873 28.738 -0.269 0.000 1.169 191 Q HN 0.437 nan 8.270 nan 0.000 0.508 192 P HA 0.137 nan 4.420 nan 0.000 0.291 192 P C -0.447 177.079 177.300 0.377 0.000 1.378 192 P CA -0.315 62.942 63.100 0.261 0.000 0.853 192 P CB 0.693 32.486 31.700 0.155 0.000 1.002 193 T N 1.006 115.753 114.554 0.321 0.000 2.867 193 T HA 0.042 4.395 4.350 0.005 0.000 0.297 193 T C 0.823 175.548 174.700 0.042 0.000 0.989 193 T CA 0.025 62.128 62.100 0.004 0.000 1.159 193 T CB -0.213 68.586 68.868 -0.116 0.000 0.928 193 T HN 0.317 nan 8.240 nan 0.000 0.538 194 T N 2.309 116.887 114.554 0.039 0.000 2.908 194 T HA 0.195 4.549 4.350 0.005 0.000 0.325 194 T C 1.545 176.203 174.700 -0.071 0.000 1.092 194 T CA 0.716 62.852 62.100 0.060 0.000 1.125 194 T CB 0.178 69.137 68.868 0.151 0.000 1.016 194 T HN 0.968 nan 8.240 nan 0.000 0.550 195 T N -1.800 112.599 114.554 -0.258 0.000 3.009 195 T HA 0.133 4.487 4.350 0.005 0.000 0.267 195 T C 0.947 175.248 174.700 -0.665 0.000 0.942 195 T CA 0.156 61.896 62.100 -0.599 0.000 0.883 195 T CB 0.058 68.741 68.868 -0.308 0.000 1.192 195 T HN 0.586 nan 8.240 nan 0.000 0.524 196 D N 1.176 121.380 120.400 -0.327 0.000 2.323 196 D HA 0.064 4.708 4.640 0.005 0.000 0.209 196 D C 0.423 176.678 176.300 -0.074 0.000 0.973 196 D CA -0.200 53.695 54.000 -0.175 0.000 0.874 196 D CB -0.720 40.052 40.800 -0.045 0.000 0.930 196 D HN 0.253 nan 8.370 nan 0.000 0.521 197 F N 0.147 120.057 119.950 -0.066 0.000 3.079 197 F HA -0.251 4.279 4.527 0.006 0.000 0.274 197 F C 1.554 177.387 175.800 0.054 0.000 0.940 197 F CA -0.158 57.763 58.000 -0.132 0.000 0.932 197 F CB -2.131 36.636 39.000 -0.388 0.000 0.891 197 F HN 0.220 nan 8.300 nan 0.000 0.722 198 A N -0.716 122.246 122.820 0.236 0.000 2.235 198 A HA 0.041 4.364 4.320 0.005 0.000 0.208 198 A C 1.662 179.368 177.584 0.203 0.000 1.172 198 A CA 0.961 53.103 52.037 0.175 0.000 0.786 198 A CB -0.222 18.845 19.000 0.112 0.000 0.804 198 A HN 0.543 nan 8.150 nan 0.000 0.479 199 E N -1.316 119.068 120.200 0.306 0.000 2.583 199 E HA 0.133 4.486 4.350 0.005 0.000 0.213 199 E C -0.918 175.866 176.600 0.307 0.000 0.989 199 E CA -0.263 56.297 56.400 0.267 0.000 0.991 199 E CB 0.214 30.061 29.700 0.245 0.000 1.040 199 E HN 0.526 nan 8.360 nan 0.000 0.481 200 F N 2.123 122.120 119.950 0.079 0.000 2.669 200 F HA 0.178 4.708 4.527 0.006 0.000 0.353 200 F C 0.538 176.331 175.800 -0.012 0.000 1.192 200 F CA 0.206 58.212 58.000 0.011 0.000 1.317 200 F CB 0.202 39.157 39.000 -0.076 0.000 1.652 200 F HN -0.309 nan 8.300 nan 0.000 0.608 201 T N 1.551 116.172 114.554 0.112 0.000 2.895 201 T HA 0.197 4.550 4.350 0.005 0.000 0.283 201 T C 1.055 175.798 174.700 0.072 0.000 1.014 201 T CA -0.460 61.684 62.100 0.072 0.000 1.037 201 T CB 1.920 70.835 68.868 0.078 0.000 1.006 201 T HN 0.288 nan 8.240 nan 0.000 0.468 202 L N 3.420 124.676 121.223 0.055 0.000 2.056 202 L HA -0.013 4.330 4.340 0.005 0.000 0.207 202 L C 2.638 179.617 176.870 0.181 0.000 1.078 202 L CA 2.108 57.019 54.840 0.119 0.000 0.749 202 L CB -0.921 41.196 42.059 0.096 0.000 0.901 202 L HN 0.756 nan 8.230 nan 0.000 0.433 203 S N -0.359 115.406 115.700 0.108 0.000 2.351 203 S HA -0.290 4.184 4.470 0.005 0.000 0.220 203 S C 1.867 176.506 174.600 0.065 0.000 1.035 203 S CA 2.124 60.373 58.200 0.082 0.000 1.031 203 S CB -0.841 62.390 63.200 0.051 0.000 0.928 203 S HN 0.704 nan 8.310 nan 0.000 0.433 204 N N -0.788 117.946 118.700 0.056 0.000 2.223 204 N HA -0.096 4.647 4.740 0.005 0.000 0.185 204 N C 1.659 177.183 175.510 0.023 0.000 1.016 204 N CA 1.279 54.336 53.050 0.011 0.000 0.863 204 N CB -0.306 38.196 38.487 0.024 0.000 0.983 204 N HN 0.582 nan 8.380 nan 0.000 0.429 205 Y N 2.363 122.650 120.300 -0.023 0.000 2.070 205 Y HA -0.217 4.336 4.550 0.005 0.000 0.280 205 Y C 1.951 177.875 175.900 0.041 0.000 1.148 205 Y CA 1.594 59.691 58.100 -0.005 0.000 1.125 205 Y CB -0.151 38.319 38.460 0.016 0.000 0.975 205 Y HN -0.140 nan 8.280 nan 0.000 0.492 206 K N -0.122 120.297 120.400 0.031 0.000 2.074 206 K HA -0.282 4.042 4.320 0.005 0.000 0.209 206 K C 2.368 178.914 176.600 -0.091 0.000 1.048 206 K CA 1.976 58.250 56.287 -0.022 0.000 0.926 206 K CB -0.321 32.241 32.500 0.105 0.000 0.713 206 K HN 0.330 nan 8.250 nan 0.000 0.444 207 R N 1.622 122.082 120.500 -0.067 0.000 2.090 207 R HA -0.076 4.268 4.340 0.005 0.000 0.228 207 R C 2.452 178.759 176.300 0.011 0.000 1.110 207 R CA 1.247 57.322 56.100 -0.041 0.000 0.973 207 R CB -0.195 30.000 30.300 -0.175 0.000 0.869 207 R HN 0.347 nan 8.270 nan 0.000 0.440 208 I N -1.369 119.157 120.570 -0.074 0.000 2.353 208 I HA -0.108 4.065 4.170 0.005 0.000 0.248 208 I C 1.602 177.756 176.117 0.061 0.000 1.119 208 I CA 1.178 62.528 61.300 0.085 0.000 1.417 208 I CB -0.397 37.637 38.000 0.057 0.000 1.078 208 I HN -0.015 nan 8.210 nan 0.000 0.421 209 V N 2.388 122.217 119.914 -0.141 0.000 2.548 209 V HA -0.215 3.908 4.120 0.005 0.000 0.249 209 V C 2.797 178.877 176.094 -0.023 0.000 1.055 209 V CA 2.126 64.348 62.300 -0.130 0.000 1.065 209 V CB -0.835 30.778 31.823 -0.350 0.000 0.681 209 V HN 0.521 nan 8.190 nan 0.000 0.462 210 K N -0.417 119.947 120.400 -0.060 0.000 2.026 210 K HA -0.211 4.112 4.320 0.005 0.000 0.208 210 K C 2.114 178.682 176.600 -0.054 0.000 1.048 210 K CA 2.067 58.263 56.287 -0.153 0.000 0.929 210 K CB -0.340 31.969 32.500 -0.319 0.000 0.713 210 K HN 0.500 nan 8.250 nan 0.000 0.439 211 Y N 0.822 121.258 120.300 0.227 0.000 2.269 211 Y HA -0.013 4.541 4.550 0.006 0.000 0.294 211 Y C 2.449 178.462 175.900 0.189 0.000 1.120 211 Y CA 1.243 59.520 58.100 0.295 0.000 1.159 211 Y CB 0.080 38.677 38.460 0.229 0.000 1.024 211 Y HN 0.092 nan 8.280 nan 0.000 0.532 212 K N -0.695 119.874 120.400 0.283 0.000 2.288 212 K HA -0.082 4.241 4.320 0.005 0.000 0.201 212 K C 0.956 177.695 176.600 0.232 0.000 1.048 212 K CA 1.851 58.238 56.287 0.166 0.000 0.956 212 K CB 0.039 32.617 32.500 0.130 0.000 0.746 212 K HN 0.174 nan 8.250 nan 0.000 0.461 213 T N -0.794 113.891 114.554 0.219 0.000 3.280 213 T HA 0.230 4.583 4.350 0.005 0.000 0.256 213 T C 1.617 176.347 174.700 0.048 0.000 0.995 213 T CA 0.289 62.504 62.100 0.191 0.000 1.144 213 T CB 0.001 68.984 68.868 0.191 0.000 1.140 213 T HN 0.245 nan 8.240 nan 0.000 0.423 214 A N 0.374 123.218 122.820 0.041 0.000 1.972 214 A HA -0.050 4.274 4.320 0.005 0.000 0.219 214 A C 1.910 179.453 177.584 -0.068 0.000 1.169 214 A CA 1.521 53.544 52.037 -0.025 0.000 0.635 214 A CB -0.928 17.971 19.000 -0.168 0.000 0.810 214 A HN 0.593 nan 8.150 nan 0.000 0.446 215 Y N -1.324 118.992 120.300 0.028 0.000 2.184 215 Y HA -0.203 4.350 4.550 0.005 0.000 0.290 215 Y C 2.415 178.352 175.900 0.063 0.000 1.129 215 Y CA 2.036 60.168 58.100 0.053 0.000 1.144 215 Y CB -0.498 38.014 38.460 0.087 0.000 0.995 215 Y HN 0.628 nan 8.280 nan 0.000 0.513 216 Y N -2.146 118.234 120.300 0.132 0.000 2.475 216 Y HA 0.066 4.620 4.550 0.005 0.000 0.289 216 Y C 1.893 177.768 175.900 -0.041 0.000 1.121 216 Y CA 1.090 59.220 58.100 0.050 0.000 1.257 216 Y CB -0.881 37.594 38.460 0.025 0.000 1.026 216 Y HN -0.147 nan 8.280 nan 0.000 0.555 217 T N -0.519 113.560 114.554 -0.793 0.000 2.939 217 T HA 0.013 4.366 4.350 0.005 0.000 0.254 217 T C 0.894 175.073 174.700 -0.870 0.000 1.041 217 T CA 1.590 63.087 62.100 -1.006 0.000 1.142 217 T CB -0.269 67.867 68.868 -1.219 0.000 0.874 217 T HN 0.444 nan 8.240 nan 0.000 0.452 218 Y N -0.406 119.728 120.300 -0.276 0.000 2.539 218 Y HA 0.372 4.924 4.550 0.005 0.000 0.284 218 Y C 1.829 177.680 175.900 -0.083 0.000 1.134 218 Y CA -0.303 57.697 58.100 -0.166 0.000 1.251 218 Y CB -0.101 38.264 38.460 -0.159 0.000 1.260 218 Y HN 0.019 nan 8.280 nan 0.000 0.528 219 L N -0.140 121.121 121.223 0.063 0.000 2.072 219 L HA -0.080 4.263 4.340 0.005 0.000 0.205 219 L C 2.014 178.955 176.870 0.119 0.000 1.079 219 L CA 1.452 56.344 54.840 0.086 0.000 0.752 219 L CB -0.943 41.167 42.059 0.085 0.000 0.906 219 L HN 0.260 nan 8.230 nan 0.000 0.436 220 L N 0.210 121.507 121.223 0.123 0.000 2.044 220 L HA 0.006 4.349 4.340 0.005 0.000 0.205 220 L C -0.586 176.352 176.870 0.113 0.000 1.075 220 L CA 1.691 56.620 54.840 0.148 0.000 0.747 220 L CB -1.761 40.413 42.059 0.191 0.000 0.903 220 L HN 0.139 nan 8.230 nan 0.000 0.435 221 P HA -0.172 nan 4.420 nan 0.000 0.216 221 P C 2.061 179.397 177.300 0.060 0.000 1.150 221 P CA 1.626 64.748 63.100 0.036 0.000 0.837 221 P CB -0.038 31.637 31.700 -0.041 0.000 0.786 222 L N -1.435 119.849 121.223 0.100 0.000 2.027 222 L HA -0.129 4.214 4.340 0.005 0.000 0.206 222 L C 2.487 179.415 176.870 0.097 0.000 1.074 222 L CA 1.252 56.208 54.840 0.193 0.000 0.745 222 L CB -1.311 40.942 42.059 0.322 0.000 0.898 222 L HN -0.167 nan 8.230 nan 0.000 0.433 223 V N -0.299 119.656 119.914 0.068 0.000 2.343 223 V HA -0.323 3.800 4.120 0.005 0.000 0.247 223 V C 2.493 178.566 176.094 -0.035 0.000 1.051 223 V CA 1.913 64.219 62.300 0.011 0.000 1.036 223 V CB -0.319 31.541 31.823 0.063 0.000 0.654 223 V HN 0.382 nan 8.190 nan 0.000 0.451 224 M N -0.391 119.209 119.600 0.001 0.000 2.099 224 M HA -0.053 4.430 4.480 0.005 0.000 0.262 224 M C 2.321 178.547 176.300 -0.124 0.000 1.067 224 M CA 1.990 57.260 55.300 -0.051 0.000 1.124 224 M CB -0.916 31.703 32.600 0.032 0.000 1.353 224 M HN 0.485 nan 8.290 nan 0.000 0.410 225 G N 0.745 109.506 108.800 -0.065 0.000 2.513 225 G HA2 -0.237 3.726 3.960 0.005 0.000 0.219 225 G HA3 -0.237 3.726 3.960 0.005 0.000 0.219 225 G C 1.468 176.283 174.900 -0.142 0.000 1.160 225 G CA 0.903 45.959 45.100 -0.074 0.000 0.767 225 G HN 0.347 nan 8.290 nan 0.000 0.571 226 L N 0.222 121.335 121.223 -0.183 0.000 2.046 226 L HA -0.081 4.262 4.340 0.005 0.000 0.208 226 L C 2.876 179.598 176.870 -0.248 0.000 1.077 226 L CA 0.475 55.163 54.840 -0.254 0.000 0.747 226 L CB -0.374 41.498 42.059 -0.313 0.000 0.896 226 L HN 0.139 nan 8.230 nan 0.000 0.432 227 I N 0.168 120.572 120.570 -0.277 0.000 2.142 227 I HA -0.209 3.965 4.170 0.005 0.000 0.240 227 I C 2.547 178.271 176.117 -0.654 0.000 1.078 227 I CA 1.826 62.889 61.300 -0.395 0.000 1.343 227 I CB -0.994 36.758 38.000 -0.414 0.000 1.046 227 I HN 0.224 nan 8.210 nan 0.000 0.405 228 V N -2.808 116.683 119.914 -0.704 0.000 3.444 228 V HA 0.038 4.161 4.120 0.005 0.000 0.271 228 V C 1.834 177.744 176.094 -0.307 0.000 1.188 228 V CA 1.135 62.968 62.300 -0.779 0.000 1.168 228 V CB -0.327 31.188 31.823 -0.512 0.000 0.810 228 V HN 0.210 nan 8.190 nan 0.000 0.500 229 S N 0.038 115.598 115.700 -0.233 0.000 2.540 229 S HA 0.194 4.667 4.470 0.005 0.000 0.218 229 S C 0.510 175.054 174.600 -0.094 0.000 0.977 229 S CA 0.159 58.287 58.200 -0.119 0.000 0.918 229 S CB -0.281 62.854 63.200 -0.108 0.000 0.806 229 S HN 0.861 nan 8.310 nan 0.000 0.496 230 E N 0.049 120.178 120.200 -0.118 0.000 2.297 230 E HA -0.250 4.104 4.350 0.005 0.000 0.228 230 E C 0.236 176.794 176.600 -0.070 0.000 1.213 230 E CA 0.491 56.853 56.400 -0.062 0.000 0.712 230 E CB -1.617 28.085 29.700 0.004 0.000 1.202 230 E HN 0.488 nan 8.360 nan 0.000 0.376 231 A N -0.211 122.541 122.820 -0.113 0.000 2.671 231 A HA 0.283 4.606 4.320 0.005 0.000 0.265 231 A C 1.322 178.808 177.584 -0.164 0.000 1.148 231 A CA 0.175 52.137 52.037 -0.124 0.000 0.977 231 A CB 0.285 19.202 19.000 -0.138 0.000 1.242 231 A HN 0.187 nan 8.150 nan 0.000 0.591 232 L N 1.435 122.564 121.223 -0.157 0.000 1.971 232 L HA -0.059 4.284 4.340 0.005 0.000 0.215 232 L C -0.669 176.129 176.870 -0.120 0.000 1.072 232 L CA 3.177 57.924 54.840 -0.156 0.000 0.758 232 L CB -0.657 41.335 42.059 -0.112 0.000 0.889 232 L HN 0.282 nan 8.230 nan 0.000 0.433 233 P HA -0.062 nan 4.420 nan 0.000 0.237 233 P C 1.115 178.382 177.300 -0.055 0.000 1.178 233 P CA 0.997 64.065 63.100 -0.053 0.000 0.766 233 P CB -0.260 31.420 31.700 -0.034 0.000 0.876 234 T N -0.482 114.026 114.554 -0.077 0.000 3.163 234 T HA 0.078 4.431 4.350 0.005 0.000 0.260 234 T C 0.677 175.339 174.700 -0.063 0.000 1.156 234 T CA 0.591 62.651 62.100 -0.067 0.000 1.072 234 T CB -0.214 68.603 68.868 -0.085 0.000 0.937 234 T HN -0.072 nan 8.240 nan 0.000 0.528 235 V N 1.503 121.372 119.914 -0.075 0.000 2.686 235 V HA 0.247 4.371 4.120 0.005 0.000 0.306 235 V C -0.844 175.243 176.094 -0.011 0.000 1.065 235 V CA -1.344 60.925 62.300 -0.051 0.000 0.894 235 V CB 2.141 33.859 31.823 -0.175 0.000 1.004 235 V HN 0.089 nan 8.190 nan 0.000 0.424 236 D N 4.748 125.162 120.400 0.023 0.000 2.359 236 D HA -0.013 4.630 4.640 0.005 0.000 0.273 236 D C 0.916 177.234 176.300 0.030 0.000 1.362 236 D CA -0.030 53.982 54.000 0.020 0.000 1.010 236 D CB 1.100 41.911 40.800 0.019 0.000 1.090 236 D HN 0.488 nan 8.370 nan 0.000 0.521 237 M N 3.788 123.400 119.600 0.019 0.000 2.279 237 M HA -0.009 4.474 4.480 0.005 0.000 0.264 237 M C 1.850 178.167 176.300 0.029 0.000 1.062 237 M CA 1.405 56.723 55.300 0.030 0.000 1.099 237 M CB -0.580 32.035 32.600 0.026 0.000 1.394 237 M HN 0.410 nan 8.290 nan 0.000 0.426 238 G N -1.138 107.672 108.800 0.017 0.000 2.421 238 G HA2 -0.142 3.821 3.960 0.005 0.000 0.216 238 G HA3 -0.142 3.821 3.960 0.005 0.000 0.216 238 G C 1.450 176.344 174.900 -0.010 0.000 1.171 238 G CA 1.076 46.179 45.100 0.005 0.000 0.775 238 G HN 0.384 nan 8.290 nan 0.000 0.543 239 V N 0.742 120.651 119.914 -0.009 0.000 2.295 239 V HA -0.182 3.941 4.120 0.005 0.000 0.246 239 V C 3.143 179.220 176.094 -0.029 0.000 1.049 239 V CA 2.359 64.641 62.300 -0.030 0.000 1.024 239 V CB -0.966 30.842 31.823 -0.025 0.000 0.648 239 V HN 0.375 nan 8.190 nan 0.000 0.447 240 T N -0.504 114.064 114.554 0.024 0.000 2.699 240 T HA -0.229 4.125 4.350 0.005 0.000 0.268 240 T C 1.853 176.560 174.700 0.012 0.000 1.036 240 T CA 1.788 63.928 62.100 0.066 0.000 1.147 240 T CB -0.246 68.725 68.868 0.171 0.000 0.862 240 T HN 0.568 nan 8.240 nan 0.000 0.446 241 E N 0.491 120.691 120.200 -0.001 0.000 2.106 241 E HA -0.114 4.239 4.350 0.005 0.000 0.192 241 E C 2.346 178.887 176.600 -0.099 0.000 0.984 241 E CA 0.787 57.165 56.400 -0.037 0.000 0.806 241 E CB -0.074 29.622 29.700 -0.006 0.000 0.750 241 E HN 0.597 nan 8.360 nan 0.000 0.458 242 E N 0.823 120.970 120.200 -0.088 0.000 2.023 242 E HA -0.197 4.156 4.350 0.005 0.000 0.196 242 E C 2.313 178.815 176.600 -0.162 0.000 1.003 242 E CA 0.820 57.149 56.400 -0.118 0.000 0.809 242 E CB -0.111 29.526 29.700 -0.105 0.000 0.755 242 E HN 0.159 nan 8.360 nan 0.000 0.449 243 L N 0.557 121.679 121.223 -0.167 0.000 1.971 243 L HA -0.298 4.045 4.340 0.005 0.000 0.215 243 L C 2.592 179.326 176.870 -0.227 0.000 1.072 243 L CA 1.518 56.223 54.840 -0.225 0.000 0.758 243 L CB -0.510 41.422 42.059 -0.212 0.000 0.889 243 L HN 0.181 nan 8.230 nan 0.000 0.433 244 A N -0.880 121.846 122.820 -0.157 0.000 1.873 244 A HA -0.288 4.035 4.320 0.005 0.000 0.218 244 A C 2.220 179.675 177.584 -0.215 0.000 1.193 244 A CA 2.136 54.097 52.037 -0.127 0.000 0.629 244 A CB -0.534 18.426 19.000 -0.068 0.000 0.826 244 A HN 0.340 nan 8.150 nan 0.000 0.447 245 M N -1.168 118.283 119.600 -0.249 0.000 2.108 245 M HA -0.115 4.368 4.480 0.005 0.000 0.261 245 M C 2.076 178.256 176.300 -0.201 0.000 1.066 245 M CA 1.301 56.439 55.300 -0.271 0.000 1.107 245 M CB -1.463 30.980 32.600 -0.261 0.000 1.356 245 M HN 0.463 nan 8.290 nan 0.000 0.406 246 L N -0.041 121.060 121.223 -0.203 0.000 2.023 246 L HA -0.072 4.271 4.340 0.005 0.000 0.205 246 L C 2.210 178.973 176.870 -0.178 0.000 1.073 246 L CA 1.689 56.424 54.840 -0.176 0.000 0.745 246 L CB -0.662 41.258 42.059 -0.231 0.000 0.900 246 L HN 0.249 nan 8.230 nan 0.000 0.435 247 M N -0.749 118.653 119.600 -0.330 0.000 2.144 247 M HA -0.183 4.300 4.480 0.005 0.000 0.260 247 M C 2.101 178.093 176.300 -0.514 0.000 1.067 247 M CA 1.854 56.887 55.300 -0.445 0.000 1.095 247 M CB -1.220 30.902 32.600 -0.796 0.000 1.365 247 M HN 0.507 nan 8.290 nan 0.000 0.406 248 G N -0.450 108.072 108.800 -0.464 0.000 2.403 248 G HA2 -0.191 3.772 3.960 0.005 0.000 0.216 248 G HA3 -0.191 3.772 3.960 0.005 0.000 0.216 248 G C 1.406 176.355 174.900 0.081 0.000 1.154 248 G CA 0.546 45.599 45.100 -0.078 0.000 0.784 248 G HN 0.505 nan 8.290 nan 0.000 0.538 249 E N -0.354 119.867 120.200 0.036 0.000 2.031 249 E HA -0.198 4.155 4.350 0.005 0.000 0.193 249 E C 2.027 178.730 176.600 0.172 0.000 0.994 249 E CA 0.961 57.423 56.400 0.104 0.000 0.800 249 E CB -0.299 29.470 29.700 0.114 0.000 0.752 249 E HN 0.526 nan 8.360 nan 0.000 0.447 250 Y N 0.315 120.653 120.300 0.063 0.000 2.128 250 Y HA -0.300 4.253 4.550 0.005 0.000 0.284 250 Y C 2.146 178.116 175.900 0.117 0.000 1.154 250 Y CA 2.194 60.342 58.100 0.081 0.000 1.149 250 Y CB -0.603 37.945 38.460 0.145 0.000 0.976 250 Y HN 0.154 nan 8.280 nan 0.000 0.505 251 F N 1.186 121.144 119.950 0.013 0.000 2.091 251 F HA -0.328 4.202 4.527 0.005 0.000 0.299 251 F C 2.446 178.214 175.800 -0.052 0.000 1.103 251 F CA 2.381 60.377 58.000 -0.007 0.000 1.228 251 F CB -0.638 38.507 39.000 0.241 0.000 0.984 251 F HN 0.185 nan 8.300 nan 0.000 0.477 252 Q N 0.489 120.379 119.800 0.149 0.000 2.079 252 Q HA -0.124 4.219 4.340 0.005 0.000 0.200 252 Q C 2.173 178.151 176.000 -0.036 0.000 0.974 252 Q CA 2.213 58.052 55.803 0.060 0.000 0.840 252 Q CB -0.774 28.058 28.738 0.158 0.000 0.898 252 Q HN 0.372 nan 8.270 nan 0.000 0.430 253 V N 0.630 120.502 119.914 -0.069 0.000 2.282 253 V HA -0.333 3.790 4.120 0.005 0.000 0.249 253 V C 2.379 178.295 176.094 -0.296 0.000 1.057 253 V CA 2.313 64.467 62.300 -0.243 0.000 1.032 253 V CB -0.698 30.742 31.823 -0.639 0.000 0.645 253 V HN 0.482 nan 8.190 nan 0.000 0.447 254 Q N -0.610 118.960 119.800 -0.384 0.000 2.135 254 Q HA -0.281 4.063 4.340 0.005 0.000 0.204 254 Q C 1.965 177.757 176.000 -0.348 0.000 0.981 254 Q CA 2.183 57.741 55.803 -0.408 0.000 0.856 254 Q CB -0.139 28.282 28.738 -0.527 0.000 0.902 254 Q HN 0.705 nan 8.270 nan 0.000 0.425 255 D N -0.281 119.912 120.400 -0.344 0.000 2.097 255 D HA -0.139 4.504 4.640 0.005 0.000 0.197 255 D C 1.279 177.519 176.300 -0.101 0.000 0.984 255 D CA 1.211 55.060 54.000 -0.251 0.000 0.826 255 D CB -0.026 40.637 40.800 -0.227 0.000 0.973 255 D HN 0.202 nan 8.370 nan 0.000 0.460 256 D N -0.621 119.756 120.400 -0.039 0.000 2.106 256 D HA -0.134 4.509 4.640 0.005 0.000 0.191 256 D C 2.176 178.505 176.300 0.049 0.000 0.997 256 D CA 0.808 54.842 54.000 0.057 0.000 0.834 256 D CB -0.320 40.564 40.800 0.141 0.000 0.956 256 D HN 0.099 nan 8.370 nan 0.000 0.448 257 V N 0.544 120.430 119.914 -0.047 0.000 2.379 257 V HA -0.192 3.932 4.120 0.005 0.000 0.245 257 V C 2.482 178.595 176.094 0.031 0.000 1.044 257 V CA 1.225 63.513 62.300 -0.020 0.000 1.036 257 V CB -0.394 31.214 31.823 -0.358 0.000 0.664 257 V HN 0.210 nan 8.190 nan 0.000 0.453 258 M N 0.021 119.572 119.600 -0.081 0.000 2.202 258 M HA -0.207 4.277 4.480 0.005 0.000 0.262 258 M C 2.140 178.436 176.300 -0.007 0.000 1.063 258 M CA 1.966 57.234 55.300 -0.053 0.000 1.097 258 M CB -0.712 31.820 32.600 -0.113 0.000 1.382 258 M HN 0.488 nan 8.290 nan 0.000 0.413 259 D N 0.106 120.505 120.400 -0.000 0.000 2.106 259 D HA -0.231 4.412 4.640 0.005 0.000 0.191 259 D C 2.033 178.330 176.300 -0.004 0.000 0.997 259 D CA 1.647 55.652 54.000 0.009 0.000 0.834 259 D CB 0.012 40.834 40.800 0.035 0.000 0.956 259 D HN 0.448 nan 8.370 nan 0.000 0.448 260 C N -0.970 118.342 119.300 0.020 0.000 2.486 260 C HA 0.025 4.488 4.460 0.005 0.000 0.279 260 C C 2.166 176.952 174.990 -0.340 0.000 1.302 260 C CA 0.240 59.163 59.018 -0.158 0.000 1.720 260 C CB -1.340 26.339 27.740 -0.102 0.000 2.030 260 C HN 0.352 nan 8.230 nan 0.000 0.490 261 F N 0.028 119.967 119.950 -0.018 0.000 2.706 261 F HA 0.273 4.803 4.527 0.005 0.000 0.313 261 F C 0.936 176.710 175.800 -0.043 0.000 1.096 261 F CA 0.013 57.997 58.000 -0.026 0.000 1.219 261 F CB -0.164 38.815 39.000 -0.035 0.000 1.051 261 F HN -0.090 nan 8.300 nan 0.000 0.568 262 T N 3.021 117.624 114.554 0.081 0.000 2.806 262 T HA 0.289 4.642 4.350 0.005 0.000 0.290 262 T C -2.417 172.284 174.700 0.003 0.000 0.966 262 T CA -1.471 60.646 62.100 0.027 0.000 1.060 262 T CB 1.159 70.024 68.868 -0.006 0.000 0.927 262 T HN -0.280 nan 8.240 nan 0.000 0.485 263 P HA 0.025 nan 4.420 nan 0.000 0.263 263 P C -1.686 175.606 177.300 -0.014 0.000 1.175 263 P CA -1.070 62.025 63.100 -0.009 0.000 0.761 263 P CB 0.238 31.934 31.700 -0.007 0.000 0.794 264 P HA -0.166 nan 4.420 nan 0.000 0.219 264 P C 0.960 178.253 177.300 -0.012 0.000 1.150 264 P CA 1.478 64.569 63.100 -0.016 0.000 0.814 264 P CB 0.140 31.828 31.700 -0.019 0.000 0.787 265 E N 0.787 120.980 120.200 -0.012 0.000 2.023 265 E HA -0.172 4.182 4.350 0.005 0.000 0.196 265 E C 2.369 178.964 176.600 -0.009 0.000 1.003 265 E CA 0.844 57.238 56.400 -0.010 0.000 0.809 265 E CB -0.909 28.785 29.700 -0.010 0.000 0.755 265 E HN 0.056 nan 8.360 nan 0.000 0.449 266 R N 0.033 120.527 120.500 -0.011 0.000 2.113 266 R HA -0.180 4.163 4.340 0.005 0.000 0.244 266 R C 2.400 178.691 176.300 -0.014 0.000 1.142 266 R CA 1.625 57.717 56.100 -0.013 0.000 0.953 266 R CB -0.596 29.696 30.300 -0.014 0.000 0.860 266 R HN 0.218 nan 8.270 nan 0.000 0.438 267 L N -0.551 120.663 121.223 -0.014 0.000 2.023 267 L HA 0.038 4.381 4.340 0.005 0.000 0.205 267 L C 1.020 177.886 176.870 -0.007 0.000 1.073 267 L CA 2.469 57.300 54.840 -0.015 0.000 0.745 267 L CB -0.634 41.416 42.059 -0.015 0.000 0.900 267 L HN 0.529 nan 8.230 nan 0.000 0.435 268 G N 0.086 108.885 108.800 -0.002 0.000 2.215 268 G HA2 -0.164 3.800 3.960 0.005 0.000 0.198 268 G HA3 -0.164 3.800 3.960 0.005 0.000 0.198 268 G C -0.178 174.730 174.900 0.013 0.000 1.047 268 G CA 0.145 45.248 45.100 0.006 0.000 0.747 268 G HN 0.664 nan 8.290 nan 0.000 0.495 269 K N -1.869 118.535 120.400 0.006 0.000 2.362 269 K HA 0.219 4.542 4.320 0.005 0.000 0.355 269 K C -0.518 176.082 176.600 -0.001 0.000 1.434 269 K CA -1.011 55.282 56.287 0.010 0.000 1.207 269 K CB -0.088 32.428 32.500 0.026 0.000 1.428 269 K HN 0.599 nan 8.250 nan 0.000 0.457 270 V N 2.748 122.657 119.914 -0.008 0.000 2.479 270 V HA 0.008 4.131 4.120 0.005 0.000 0.284 270 V C 1.443 177.525 176.094 -0.019 0.000 0.981 270 V CA 1.184 63.473 62.300 -0.020 0.000 1.139 270 V CB -0.196 31.612 31.823 -0.025 0.000 0.947 270 V HN 0.800 nan 8.190 nan 0.000 0.468 271 G N 4.394 113.178 108.800 -0.027 0.000 2.368 271 G HA2 0.212 4.175 3.960 0.005 0.000 0.233 271 G HA3 0.212 4.175 3.960 0.005 0.000 0.233 271 G C 0.961 175.839 174.900 -0.037 0.000 1.267 271 G CA 0.388 45.472 45.100 -0.027 0.000 0.873 271 G HN 1.000 nan 8.290 nan 0.000 0.539 272 T N -2.094 112.445 114.554 -0.025 0.000 2.969 272 T HA 0.105 4.458 4.350 0.005 0.000 0.258 272 T C 1.344 176.010 174.700 -0.057 0.000 0.962 272 T CA 0.762 62.838 62.100 -0.040 0.000 0.903 272 T CB 0.234 69.093 68.868 -0.014 0.000 1.177 272 T HN 0.385 nan 8.240 nan 0.000 0.511 273 D N 1.979 122.367 120.400 -0.021 0.000 2.204 273 D HA -0.152 4.491 4.640 0.005 0.000 0.189 273 D C 1.870 178.118 176.300 -0.087 0.000 1.006 273 D CA 1.976 55.981 54.000 0.008 0.000 0.855 273 D CB -0.192 40.657 40.800 0.082 0.000 0.946 273 D HN 0.447 nan 8.370 nan 0.000 0.448 274 I N 1.286 121.782 120.570 -0.124 0.000 2.163 274 I HA -0.320 3.853 4.170 0.005 0.000 0.243 274 I C 2.705 178.466 176.117 -0.593 0.000 1.085 274 I CA 1.198 62.260 61.300 -0.396 0.000 1.347 274 I CB -0.322 37.547 38.000 -0.219 0.000 1.044 274 I HN 0.101 nan 8.210 nan 0.000 0.408 275 Q N 0.291 119.905 119.800 -0.310 0.000 2.050 275 Q HA -0.194 4.149 4.340 0.005 0.000 0.202 275 Q C 1.012 176.886 176.000 -0.210 0.000 0.980 275 Q CA 1.439 57.100 55.803 -0.237 0.000 0.840 275 Q CB -0.369 28.286 28.738 -0.138 0.000 0.898 275 Q HN 0.587 nan 8.270 nan 0.000 0.424 276 D N 0.230 120.538 120.400 -0.153 0.000 2.319 276 D HA 0.236 4.879 4.640 0.005 0.000 0.230 276 D C -0.050 176.194 176.300 -0.094 0.000 1.094 276 D CA 0.520 54.470 54.000 -0.083 0.000 0.856 276 D CB 0.405 41.194 40.800 -0.018 0.000 0.915 276 D HN 0.248 nan 8.370 nan 0.000 0.517 277 A N 1.366 124.025 122.820 -0.267 0.000 2.667 277 A HA -0.211 4.112 4.320 0.005 0.000 0.298 277 A C 0.515 178.210 177.584 0.187 0.000 1.483 277 A CA 0.728 52.619 52.037 -0.242 0.000 0.738 277 A CB -1.341 17.616 19.000 -0.071 0.000 1.067 277 A HN 0.047 nan 8.150 nan 0.000 0.451 278 K N -1.009 119.485 120.400 0.157 0.000 2.118 278 K HA 0.347 4.670 4.320 0.005 0.000 0.240 278 K C 0.700 177.370 176.600 0.117 0.000 1.035 278 K CA -0.193 56.189 56.287 0.158 0.000 0.899 278 K CB 0.804 33.367 32.500 0.105 0.000 1.085 278 K HN 0.832 nan 8.250 nan 0.000 0.498 279 C N 2.992 122.173 119.300 -0.198 0.000 2.560 279 C HA 0.203 4.666 4.460 0.005 0.000 0.506 279 C C 0.781 175.704 174.990 -0.112 0.000 1.116 279 C CA -0.410 58.220 59.018 -0.647 0.000 1.425 279 C CB -2.367 24.969 27.740 -0.673 0.000 1.543 279 C HN 0.661 nan 8.230 nan 0.000 0.586 280 S N 1.662 117.367 115.700 0.009 0.000 2.641 280 S HA 0.235 4.709 4.470 0.005 0.000 0.261 280 S C 0.590 175.052 174.600 -0.229 0.000 1.257 280 S CA -0.474 57.788 58.200 0.104 0.000 0.983 280 S CB 0.385 63.678 63.200 0.156 0.000 0.990 280 S HN 0.856 nan 8.310 nan 0.000 0.572 281 W N 0.559 121.545 121.300 -0.523 0.000 2.418 281 W HA 0.093 4.757 4.660 0.006 0.000 0.292 281 W C 1.642 177.869 176.519 -0.485 0.000 1.213 281 W CA 0.775 57.615 57.345 -0.842 0.000 1.283 281 W CB -0.590 28.491 29.460 -0.631 0.000 1.119 281 W HN 0.639 nan 8.180 nan 0.000 0.542 282 L N 0.800 121.870 121.223 -0.254 0.000 1.989 282 L HA -0.228 4.115 4.340 0.005 0.000 0.211 282 L C 2.802 179.283 176.870 -0.648 0.000 1.071 282 L CA 1.781 56.279 54.840 -0.570 0.000 0.749 282 L CB -1.660 40.105 42.059 -0.490 0.000 0.890 282 L HN 0.066 nan 8.230 nan 0.000 0.431 283 A N 0.158 122.813 122.820 -0.276 0.000 1.859 283 A HA -0.224 4.099 4.320 0.005 0.000 0.217 283 A C 2.390 179.853 177.584 -0.203 0.000 1.198 283 A CA 2.564 54.548 52.037 -0.088 0.000 0.629 283 A CB -1.196 17.966 19.000 0.270 0.000 0.830 283 A HN 0.347 nan 8.150 nan 0.000 0.446 284 V N -2.588 117.165 119.914 -0.269 0.000 2.548 284 V HA -0.110 4.013 4.120 0.005 0.000 0.249 284 V C 2.080 177.943 176.094 -0.386 0.000 1.055 284 V CA 2.770 64.917 62.300 -0.255 0.000 1.065 284 V CB -1.430 30.240 31.823 -0.255 0.000 0.681 284 V HN 0.447 nan 8.190 nan 0.000 0.462 285 T N 0.460 114.619 114.554 -0.659 0.000 2.821 285 T HA -0.036 4.318 4.350 0.005 0.000 0.267 285 T C 1.456 175.888 174.700 -0.446 0.000 1.046 285 T CA 2.002 63.676 62.100 -0.711 0.000 1.139 285 T CB -0.424 67.629 68.868 -1.358 0.000 0.871 285 T HN 0.628 nan 8.240 nan 0.000 0.454 286 F N 1.850 121.469 119.950 -0.553 0.000 2.084 286 F HA 0.084 4.614 4.527 0.005 0.000 0.296 286 F C 1.844 177.445 175.800 -0.332 0.000 1.111 286 F CA 1.059 58.820 58.000 -0.398 0.000 1.224 286 F CB -0.473 38.308 39.000 -0.365 0.000 0.991 286 F HN -0.007 nan 8.300 nan 0.000 0.471 287 L N -0.060 120.979 121.223 -0.306 0.000 2.349 287 L HA -0.196 4.147 4.340 0.005 0.000 0.220 287 L C 2.521 179.218 176.870 -0.288 0.000 1.130 287 L CA 0.903 55.545 54.840 -0.331 0.000 0.791 287 L CB -1.042 40.886 42.059 -0.218 0.000 0.918 287 L HN 0.318 nan 8.230 nan 0.000 0.444 288 A N 1.205 123.864 122.820 -0.268 0.000 1.911 288 A HA -0.127 4.197 4.320 0.005 0.000 0.212 288 A C 2.197 179.656 177.584 -0.208 0.000 1.189 288 A CA 1.119 53.039 52.037 -0.195 0.000 0.639 288 A CB -0.134 18.772 19.000 -0.157 0.000 0.839 288 A HN 0.459 nan 8.150 nan 0.000 0.449 289 K N -0.169 120.074 120.400 -0.262 0.000 2.459 289 K HA 0.485 4.808 4.320 0.005 0.000 0.193 289 K C 0.610 177.024 176.600 -0.310 0.000 1.030 289 K CA 0.641 56.785 56.287 -0.238 0.000 1.026 289 K CB -0.192 32.184 32.500 -0.205 0.000 0.809 289 K HN 0.270 nan 8.250 nan 0.000 0.504 290 A N 1.704 124.244 122.820 -0.466 0.000 2.340 290 A HA 0.361 4.684 4.320 0.005 0.000 0.268 290 A C 0.317 177.727 177.584 -0.290 0.000 1.100 290 A CA -0.384 51.319 52.037 -0.556 0.000 0.803 290 A CB 0.423 18.834 19.000 -0.983 0.000 1.043 290 A HN 0.455 nan 8.150 nan 0.000 0.488 291 S N 1.697 117.273 115.700 -0.207 0.000 2.596 291 S HA 0.139 4.612 4.470 0.005 0.000 0.260 291 S C 1.231 175.786 174.600 -0.074 0.000 1.336 291 S CA 0.368 58.505 58.200 -0.105 0.000 0.993 291 S CB 0.875 64.039 63.200 -0.059 0.000 0.923 291 S HN 0.734 nan 8.310 nan 0.000 0.567 292 S N 0.991 116.666 115.700 -0.042 0.000 2.368 292 S HA -0.069 4.404 4.470 0.005 0.000 0.225 292 S C 2.204 176.808 174.600 0.006 0.000 1.030 292 S CA 1.318 59.506 58.200 -0.020 0.000 0.999 292 S CB -1.131 62.060 63.200 -0.015 0.000 0.844 292 S HN 0.895 nan 8.310 nan 0.000 0.459 293 A N 0.935 123.763 122.820 0.014 0.000 1.898 293 A HA -0.142 4.181 4.320 0.005 0.000 0.216 293 A C 2.022 179.652 177.584 0.076 0.000 1.181 293 A CA 1.454 53.514 52.037 0.037 0.000 0.620 293 A CB -0.660 18.359 19.000 0.032 0.000 0.819 293 A HN 0.611 nan 8.150 nan 0.000 0.442 294 Q N -0.503 119.346 119.800 0.083 0.000 2.124 294 Q HA -0.106 4.238 4.340 0.005 0.000 0.202 294 Q C 1.973 178.142 176.000 0.282 0.000 0.977 294 Q CA 1.579 57.497 55.803 0.193 0.000 0.850 294 Q CB -0.333 28.500 28.738 0.158 0.000 0.901 294 Q HN 0.474 nan 8.270 nan 0.000 0.429 295 V N 0.579 120.585 119.914 0.153 0.000 2.719 295 V HA -0.166 3.957 4.120 0.005 0.000 0.252 295 V C 2.082 178.291 176.094 0.191 0.000 1.065 295 V CA 1.453 63.861 62.300 0.180 0.000 1.086 295 V CB -0.577 31.267 31.823 0.035 0.000 0.700 295 V HN 0.374 nan 8.190 nan 0.000 0.467 296 A N -0.706 122.187 122.820 0.121 0.000 1.872 296 A HA -0.179 4.144 4.320 0.005 0.000 0.214 296 A C 2.251 179.897 177.584 0.104 0.000 1.187 296 A CA 1.492 53.579 52.037 0.083 0.000 0.614 296 A CB -0.400 18.627 19.000 0.045 0.000 0.826 296 A HN 0.499 nan 8.150 nan 0.000 0.442 297 E N -1.126 119.151 120.200 0.128 0.000 2.058 297 E HA -0.210 4.143 4.350 0.005 0.000 0.194 297 E C 1.803 178.491 176.600 0.148 0.000 0.997 297 E CA 1.482 57.953 56.400 0.117 0.000 0.801 297 E CB -0.270 29.506 29.700 0.127 0.000 0.746 297 E HN 0.666 nan 8.360 nan 0.000 0.450 298 F N 1.818 121.824 119.950 0.094 0.000 2.095 298 F HA -0.197 4.333 4.527 0.005 0.000 0.298 298 F C 2.204 178.071 175.800 0.112 0.000 1.104 298 F CA 1.601 59.636 58.000 0.059 0.000 1.232 298 F CB 0.002 39.083 39.000 0.135 0.000 0.987 298 F HN -0.169 nan 8.300 nan 0.000 0.475 299 K N -0.076 120.510 120.400 0.310 0.000 2.211 299 K HA -0.133 4.191 4.320 0.005 0.000 0.204 299 K C 1.932 178.539 176.600 0.011 0.000 1.047 299 K CA 1.017 57.388 56.287 0.139 0.000 0.935 299 K CB -0.350 32.155 32.500 0.008 0.000 0.728 299 K HN 0.403 nan 8.250 nan 0.000 0.452 300 A N 0.422 123.245 122.820 0.005 0.000 2.195 300 A HA 0.056 4.379 4.320 0.005 0.000 0.210 300 A C 0.955 178.510 177.584 -0.048 0.000 1.165 300 A CA 0.427 52.451 52.037 -0.023 0.000 0.806 300 A CB 0.223 19.216 19.000 -0.011 0.000 0.847 300 A HN 0.207 nan 8.150 nan 0.000 0.482 301 N N -1.449 117.199 118.700 -0.086 0.000 2.241 301 N HA 0.138 4.881 4.740 0.005 0.000 0.238 301 N C -1.331 174.079 175.510 -0.166 0.000 1.244 301 N CA -0.022 52.956 53.050 -0.119 0.000 0.880 301 N CB 0.685 39.100 38.487 -0.120 0.000 1.179 301 N HN 0.413 nan 8.380 nan 0.000 0.513 302 Y N 1.020 121.099 120.300 -0.369 0.000 2.352 302 Y HA 0.445 4.998 4.550 0.005 0.000 0.326 302 Y C 1.255 177.047 175.900 -0.180 0.000 1.166 302 Y CA 0.196 58.035 58.100 -0.434 0.000 1.182 302 Y CB 1.361 39.365 38.460 -0.760 0.000 1.216 302 Y HN 0.295 nan 8.280 nan 0.000 0.474 303 G N 2.460 110.912 108.800 -0.581 0.000 2.246 303 G HA2 -0.192 3.771 3.960 0.005 0.000 0.273 303 G HA3 -0.192 3.771 3.960 0.005 0.000 0.273 303 G C -0.386 174.398 174.900 -0.193 0.000 1.055 303 G CA 0.480 45.364 45.100 -0.360 0.000 0.851 303 G HN 0.695 nan 8.290 nan 0.000 0.500 304 S N -1.150 114.427 115.700 -0.204 0.000 2.614 304 S HA 0.605 5.078 4.470 0.005 0.000 0.275 304 S C 0.534 175.059 174.600 -0.126 0.000 1.161 304 S CA 0.126 58.250 58.200 -0.127 0.000 0.969 304 S CB 1.491 64.635 63.200 -0.094 0.000 1.059 304 S HN 1.490 nan 8.310 nan 0.000 0.482 305 G N 2.887 111.630 108.800 -0.094 0.000 2.734 305 G HA2 0.337 4.300 3.960 0.005 0.000 0.287 305 G HA3 0.337 4.300 3.960 0.005 0.000 0.287 305 G C -0.415 174.440 174.900 -0.074 0.000 0.728 305 G CA 0.312 45.363 45.100 -0.082 0.000 1.999 305 G HN 0.581 nan 8.290 nan 0.000 0.535 306 D N -0.194 120.154 120.400 -0.086 0.000 2.687 306 D HA 0.527 5.170 4.640 0.005 0.000 0.264 306 D C 1.481 177.738 176.300 -0.072 0.000 1.091 306 D CA -0.305 53.651 54.000 -0.072 0.000 1.123 306 D CB 1.367 42.123 40.800 -0.073 0.000 1.407 306 D HN 0.188 nan 8.370 nan 0.000 0.591 307 S N -0.281 115.382 115.700 -0.061 0.000 2.297 307 S HA -0.025 4.448 4.470 0.005 0.000 0.200 307 S C 1.448 176.009 174.600 -0.064 0.000 1.011 307 S CA 0.326 58.492 58.200 -0.057 0.000 0.938 307 S CB -0.451 62.722 63.200 -0.044 0.000 0.924 307 S HN 0.461 nan 8.310 nan 0.000 0.504 308 E N 1.577 121.742 120.200 -0.057 0.000 2.274 308 E HA 0.021 4.374 4.350 0.005 0.000 0.194 308 E C 1.982 178.538 176.600 -0.074 0.000 0.996 308 E CA 0.643 57.009 56.400 -0.057 0.000 0.840 308 E CB -0.059 29.615 29.700 -0.044 0.000 0.772 308 E HN 0.449 nan 8.360 nan 0.000 0.491 309 K N 0.378 120.728 120.400 -0.083 0.000 1.975 309 K HA -0.079 4.244 4.320 0.005 0.000 0.210 309 K C 2.282 178.799 176.600 -0.138 0.000 1.041 309 K CA 1.180 57.405 56.287 -0.103 0.000 0.942 309 K CB -0.640 31.800 32.500 -0.101 0.000 0.729 309 K HN 0.024 nan 8.250 nan 0.000 0.439 310 V N 1.808 121.633 119.914 -0.149 0.000 2.324 310 V HA -0.297 3.826 4.120 0.005 0.000 0.250 310 V C 2.219 178.202 176.094 -0.184 0.000 1.060 310 V CA 2.290 64.481 62.300 -0.181 0.000 1.042 310 V CB -0.611 31.111 31.823 -0.167 0.000 0.650 310 V HN 0.417 nan 8.190 nan 0.000 0.450 311 A N -0.643 122.092 122.820 -0.141 0.000 1.917 311 A HA -0.248 4.076 4.320 0.005 0.000 0.219 311 A C 2.344 179.853 177.584 -0.125 0.000 1.182 311 A CA 2.874 54.838 52.037 -0.122 0.000 0.633 311 A CB -1.289 17.660 19.000 -0.085 0.000 0.819 311 A HN 0.612 nan 8.150 nan 0.000 0.448 312 T N -0.377 114.103 114.554 -0.124 0.000 2.674 312 T HA -0.126 4.227 4.350 0.005 0.000 0.265 312 T C 1.819 176.409 174.700 -0.184 0.000 1.039 312 T CA 1.641 63.671 62.100 -0.116 0.000 1.150 312 T CB -0.547 68.263 68.868 -0.096 0.000 0.864 312 T HN 0.155 nan 8.240 nan 0.000 0.427 313 V N 1.594 121.351 119.914 -0.263 0.000 2.720 313 V HA -0.128 3.995 4.120 0.005 0.000 0.256 313 V C 2.530 178.244 176.094 -0.633 0.000 1.082 313 V CA 1.434 63.463 62.300 -0.452 0.000 1.101 313 V CB -0.665 30.909 31.823 -0.416 0.000 0.693 313 V HN 0.404 nan 8.190 nan 0.000 0.479 314 R N 0.363 120.633 120.500 -0.383 0.000 2.127 314 R HA -0.054 4.289 4.340 0.005 0.000 0.217 314 R C 2.487 178.736 176.300 -0.086 0.000 1.074 314 R CA 1.175 57.094 56.100 -0.301 0.000 0.991 314 R CB -0.257 29.871 30.300 -0.286 0.000 0.895 314 R HN 0.621 nan 8.270 nan 0.000 0.450 315 R N 0.900 121.352 120.500 -0.080 0.000 2.090 315 R HA -0.000 4.343 4.340 0.005 0.000 0.228 315 R C 1.993 178.322 176.300 0.049 0.000 1.110 315 R CA 0.990 57.100 56.100 0.017 0.000 0.973 315 R CB -0.703 29.599 30.300 0.004 0.000 0.869 315 R HN 0.074 nan 8.270 nan 0.000 0.440 316 L N 0.069 121.268 121.223 -0.041 0.000 2.079 316 L HA -0.183 4.160 4.340 0.005 0.000 0.210 316 L C 2.274 179.229 176.870 0.142 0.000 1.081 316 L CA 1.604 56.446 54.840 0.003 0.000 0.752 316 L CB -0.400 41.537 42.059 -0.202 0.000 0.896 316 L HN 0.299 nan 8.230 nan 0.000 0.433 317 Y N -0.214 120.049 120.300 -0.061 0.000 2.220 317 Y HA -0.202 4.351 4.550 0.005 0.000 0.291 317 Y C 2.573 178.581 175.900 0.181 0.000 1.129 317 Y CA 0.531 58.671 58.100 0.067 0.000 1.161 317 Y CB 0.026 38.587 38.460 0.168 0.000 0.997 317 Y HN 0.280 nan 8.280 nan 0.000 0.522 318 E N 0.341 120.748 120.200 0.344 0.000 2.152 318 E HA -0.157 4.197 4.350 0.005 0.000 0.192 318 E C 1.738 178.447 176.600 0.181 0.000 0.983 318 E CA 0.618 57.149 56.400 0.219 0.000 0.818 318 E CB -0.144 29.672 29.700 0.193 0.000 0.758 318 E HN 0.569 nan 8.360 nan 0.000 0.467 319 E N 0.824 121.144 120.200 0.199 0.000 2.130 319 E HA -0.191 4.162 4.350 0.005 0.000 0.196 319 E C 1.704 178.423 176.600 0.199 0.000 0.998 319 E CA 1.259 57.770 56.400 0.185 0.000 0.806 319 E CB -0.068 29.757 29.700 0.207 0.000 0.738 319 E HN 0.193 nan 8.360 nan 0.000 0.459 320 A N 1.044 124.037 122.820 0.289 0.000 2.345 320 A HA 0.019 4.342 4.320 0.005 0.000 0.225 320 A C 0.243 177.909 177.584 0.138 0.000 1.243 320 A CA 0.312 52.483 52.037 0.222 0.000 0.875 320 A CB 0.218 19.431 19.000 0.355 0.000 0.929 320 A HN 0.186 nan 8.150 nan 0.000 0.502 321 D N -0.748 119.731 120.400 0.132 0.000 2.697 321 D HA -0.158 4.485 4.640 0.005 0.000 0.238 321 D C 0.509 176.862 176.300 0.087 0.000 1.152 321 D CA 0.549 54.602 54.000 0.089 0.000 0.666 321 D CB -1.545 39.295 40.800 0.066 0.000 1.037 321 D HN 0.413 nan 8.370 nan 0.000 0.423 322 L N 0.184 121.463 121.223 0.093 0.000 2.291 322 L HA -0.124 4.219 4.340 0.005 0.000 0.214 322 L C 2.337 179.300 176.870 0.154 0.000 1.120 322 L CA 0.840 55.724 54.840 0.073 0.000 0.799 322 L CB -0.359 41.697 42.059 -0.005 0.000 0.925 322 L HN 0.379 nan 8.230 nan 0.000 0.446 323 Q N -0.316 119.518 119.800 0.057 0.000 2.245 323 Q HA -0.045 4.298 4.340 0.005 0.000 0.201 323 Q C 2.169 178.254 176.000 0.143 0.000 0.955 323 Q CA 1.402 57.225 55.803 0.034 0.000 0.870 323 Q CB -0.189 28.487 28.738 -0.104 0.000 0.945 323 Q HN 0.505 nan 8.270 nan 0.000 0.461 324 G N 1.356 110.233 108.800 0.128 0.000 2.411 324 G HA2 -0.183 3.780 3.960 0.005 0.000 0.213 324 G HA3 -0.183 3.780 3.960 0.005 0.000 0.213 324 G C 0.905 175.915 174.900 0.184 0.000 1.166 324 G CA 0.451 45.629 45.100 0.130 0.000 0.802 324 G HN 0.185 nan 8.290 nan 0.000 0.533 325 D N -0.296 120.239 120.400 0.224 0.000 2.123 325 D HA -0.159 4.484 4.640 0.005 0.000 0.196 325 D C 1.876 178.480 176.300 0.507 0.000 0.992 325 D CA 0.817 55.008 54.000 0.318 0.000 0.833 325 D CB -0.344 40.611 40.800 0.258 0.000 0.954 325 D HN 0.350 nan 8.370 nan 0.000 0.455 326 Y N 1.117 121.671 120.300 0.424 0.000 2.128 326 Y HA -0.218 4.335 4.550 0.005 0.000 0.284 326 Y C 2.220 178.197 175.900 0.128 0.000 1.154 326 Y CA 1.212 59.419 58.100 0.178 0.000 1.149 326 Y CB -0.425 38.022 38.460 -0.023 0.000 0.976 326 Y HN -0.177 nan 8.280 nan 0.000 0.505 327 V N 0.266 120.280 119.914 0.166 0.000 2.626 327 V HA -0.269 3.854 4.120 0.005 0.000 0.252 327 V C 2.477 178.587 176.094 0.026 0.000 1.067 327 V CA 1.542 63.877 62.300 0.057 0.000 1.081 327 V CB -1.145 30.747 31.823 0.116 0.000 0.686 327 V HN 0.597 nan 8.190 nan 0.000 0.468 328 A N -1.543 121.327 122.820 0.085 0.000 1.929 328 A HA -0.171 4.152 4.320 0.005 0.000 0.216 328 A C 2.039 179.653 177.584 0.050 0.000 1.176 328 A CA 1.276 53.353 52.037 0.068 0.000 0.628 328 A CB -0.633 18.421 19.000 0.090 0.000 0.816 328 A HN 0.529 nan 8.150 nan 0.000 0.444 329 Y N 0.654 120.923 120.300 -0.051 0.000 2.030 329 Y HA -0.299 4.254 4.550 0.005 0.000 0.274 329 Y C 2.659 178.488 175.900 -0.118 0.000 1.153 329 Y CA 2.423 60.473 58.100 -0.083 0.000 1.115 329 Y CB -0.172 38.169 38.460 -0.198 0.000 0.969 329 Y HN 0.551 nan 8.280 nan 0.000 0.488 330 E N 0.270 120.458 120.200 -0.020 0.000 2.097 330 E HA -0.297 4.056 4.350 0.005 0.000 0.196 330 E C 2.138 178.761 176.600 0.039 0.000 1.000 330 E CA 1.597 58.018 56.400 0.036 0.000 0.804 330 E CB -0.360 29.322 29.700 -0.030 0.000 0.740 330 E HN 0.479 nan 8.360 nan 0.000 0.454 331 A N 1.495 124.326 122.820 0.019 0.000 1.897 331 A HA 0.067 4.390 4.320 0.005 0.000 0.215 331 A C 2.498 180.050 177.584 -0.053 0.000 1.181 331 A CA 1.887 53.927 52.037 0.005 0.000 0.620 331 A CB -0.785 18.221 19.000 0.011 0.000 0.821 331 A HN 0.455 nan 8.150 nan 0.000 0.443 332 A N -0.182 122.592 122.820 -0.077 0.000 1.849 332 A HA -0.118 4.205 4.320 0.005 0.000 0.217 332 A C 2.220 179.712 177.584 -0.153 0.000 1.202 332 A CA 2.242 54.203 52.037 -0.126 0.000 0.629 332 A CB -1.335 17.556 19.000 -0.182 0.000 0.834 332 A HN 0.504 nan 8.150 nan 0.000 0.447 333 V N -0.031 119.795 119.914 -0.146 0.000 2.282 333 V HA -0.319 3.805 4.120 0.005 0.000 0.249 333 V C 3.048 178.967 176.094 -0.292 0.000 1.057 333 V CA 2.305 64.487 62.300 -0.197 0.000 1.032 333 V CB -1.430 30.315 31.823 -0.131 0.000 0.645 333 V HN 0.673 nan 8.190 nan 0.000 0.447 334 A N -0.922 121.788 122.820 -0.184 0.000 2.024 334 A HA -0.247 4.076 4.320 0.005 0.000 0.220 334 A C 2.193 179.616 177.584 -0.268 0.000 1.164 334 A CA 1.960 53.894 52.037 -0.172 0.000 0.643 334 A CB -0.410 18.536 19.000 -0.091 0.000 0.806 334 A HN 0.675 nan 8.150 nan 0.000 0.451 335 E N -0.525 119.549 120.200 -0.210 0.000 2.086 335 E HA -0.156 4.197 4.350 0.005 0.000 0.190 335 E C 2.239 178.698 176.600 -0.235 0.000 0.975 335 E CA 1.077 57.362 56.400 -0.192 0.000 0.813 335 E CB -0.154 29.466 29.700 -0.134 0.000 0.768 335 E HN 0.795 nan 8.360 nan 0.000 0.457 336 Q N 0.365 120.015 119.800 -0.250 0.000 2.224 336 Q HA -0.094 4.249 4.340 0.005 0.000 0.203 336 Q C 2.189 177.988 176.000 -0.335 0.000 0.970 336 Q CA 0.932 56.584 55.803 -0.251 0.000 0.865 336 Q CB 0.006 28.610 28.738 -0.223 0.000 0.922 336 Q HN 0.107 nan 8.270 nan 0.000 0.445 337 V N 1.295 120.913 119.914 -0.493 0.000 2.548 337 V HA -0.183 3.940 4.120 0.005 0.000 0.249 337 V C 2.083 177.848 176.094 -0.549 0.000 1.055 337 V CA 1.464 63.353 62.300 -0.683 0.000 1.065 337 V CB -0.290 30.736 31.823 -1.329 0.000 0.681 337 V HN 0.281 nan 8.190 nan 0.000 0.462 338 K N -0.087 120.055 120.400 -0.429 0.000 2.167 338 K HA -0.094 4.230 4.320 0.005 0.000 0.203 338 K C 1.988 178.459 176.600 -0.216 0.000 1.052 338 K CA 1.117 57.228 56.287 -0.293 0.000 0.956 338 K CB 0.010 32.380 32.500 -0.217 0.000 0.735 338 K HN 0.582 nan 8.250 nan 0.000 0.451 339 E N 0.382 120.458 120.200 -0.206 0.000 2.170 339 E HA -0.061 4.292 4.350 0.005 0.000 0.191 339 E C 1.799 178.307 176.600 -0.153 0.000 0.981 339 E CA 0.221 56.529 56.400 -0.154 0.000 0.830 339 E CB 0.119 29.739 29.700 -0.134 0.000 0.775 339 E HN -0.010 nan 8.360 nan 0.000 0.470 340 L N 0.890 121.998 121.223 -0.191 0.000 2.017 340 L HA -0.138 4.205 4.340 0.005 0.000 0.208 340 L C 2.203 178.970 176.870 -0.171 0.000 1.073 340 L CA 1.509 56.242 54.840 -0.178 0.000 0.745 340 L CB -0.665 41.263 42.059 -0.219 0.000 0.894 340 L HN 0.170 nan 8.230 nan 0.000 0.432 341 I N -0.835 119.605 120.570 -0.215 0.000 2.286 341 I HA -0.272 3.901 4.170 0.005 0.000 0.248 341 I C 2.344 178.382 176.117 -0.132 0.000 1.115 341 I CA 0.890 62.075 61.300 -0.191 0.000 1.392 341 I CB -0.008 37.860 38.000 -0.221 0.000 1.065 341 I HN 0.232 nan 8.210 nan 0.000 0.418 342 E N 0.881 121.008 120.200 -0.122 0.000 2.150 342 E HA -0.170 4.184 4.350 0.005 0.000 0.193 342 E C 2.045 178.603 176.600 -0.069 0.000 0.985 342 E CA 0.902 57.251 56.400 -0.086 0.000 0.814 342 E CB 0.070 29.722 29.700 -0.080 0.000 0.752 342 E HN 0.284 nan 8.360 nan 0.000 0.466 343 K N -0.003 120.351 120.400 -0.076 0.000 2.103 343 K HA -0.150 4.173 4.320 0.005 0.000 0.207 343 K C 2.111 178.689 176.600 -0.037 0.000 1.048 343 K CA 0.983 57.236 56.287 -0.055 0.000 0.930 343 K CB -0.244 32.220 32.500 -0.060 0.000 0.716 343 K HN 0.250 nan 8.250 nan 0.000 0.444 344 L N 0.535 121.732 121.223 -0.042 0.000 2.156 344 L HA -0.072 4.271 4.340 0.005 0.000 0.208 344 L C 2.765 179.640 176.870 0.007 0.000 1.095 344 L CA 0.678 55.515 54.840 -0.004 0.000 0.770 344 L CB -0.251 41.798 42.059 -0.017 0.000 0.914 344 L HN 0.168 nan 8.230 nan 0.000 0.439 345 R N 0.389 120.877 120.500 -0.021 0.000 2.127 345 R HA -0.171 4.172 4.340 0.005 0.000 0.238 345 R C 2.236 178.533 176.300 -0.005 0.000 1.134 345 R CA 1.077 57.168 56.100 -0.015 0.000 0.975 345 R CB -0.187 30.093 30.300 -0.033 0.000 0.865 345 R HN 0.314 nan 8.270 nan 0.000 0.447 346 L N -0.479 120.738 121.223 -0.009 0.000 1.963 346 L HA -0.361 3.982 4.340 0.005 0.000 0.220 346 L C 2.577 179.448 176.870 0.002 0.000 1.076 346 L CA 1.890 56.726 54.840 -0.007 0.000 0.772 346 L CB -0.616 41.436 42.059 -0.011 0.000 0.892 346 L HN 0.353 nan 8.230 nan 0.000 0.435 347 C N -2.005 117.300 119.300 0.009 0.000 2.520 347 C HA 0.081 4.544 4.460 0.005 0.000 0.291 347 C C 1.518 176.524 174.990 0.028 0.000 1.364 347 C CA -0.203 58.823 59.018 0.013 0.000 1.781 347 C CB -0.150 27.596 27.740 0.011 0.000 2.171 347 C HN 0.386 nan 8.230 nan 0.000 0.516 348 S N 1.896 117.626 115.700 0.051 0.000 2.790 348 S HA 0.242 4.716 4.470 0.005 0.000 0.202 348 S C -2.142 172.514 174.600 0.093 0.000 1.383 348 S CA -0.584 57.671 58.200 0.092 0.000 1.026 348 S CB 0.409 63.708 63.200 0.166 0.000 1.253 348 S HN 0.380 nan 8.310 nan 0.000 0.489 349 P HA -0.001 nan 4.420 nan 0.000 0.214 349 P C 1.906 179.232 177.300 0.043 0.000 1.162 349 P CA 0.884 64.003 63.100 0.032 0.000 0.874 349 P CB -0.139 31.573 31.700 0.019 0.000 0.784 350 G N -0.881 107.956 108.800 0.062 0.000 2.442 350 G HA2 -0.296 3.668 3.960 0.005 0.000 0.219 350 G HA3 -0.296 3.668 3.960 0.005 0.000 0.219 350 G C 1.372 176.352 174.900 0.133 0.000 1.141 350 G CA 0.411 45.556 45.100 0.075 0.000 0.763 350 G HN 0.154 nan 8.290 nan 0.000 0.554 351 F N 2.241 122.180 119.950 -0.018 0.000 2.187 351 F HA 0.288 4.817 4.527 0.004 0.000 0.295 351 F C 2.666 178.454 175.800 -0.020 0.000 1.091 351 F CA 0.616 58.604 58.000 -0.020 0.000 1.308 351 F CB -0.435 38.551 39.000 -0.023 0.000 1.030 351 F HN 0.205 nan 8.300 nan 0.000 0.487 352 A N 0.072 122.833 122.820 -0.099 0.000 2.067 352 A HA 0.092 4.415 4.320 0.005 0.000 0.219 352 A C 2.363 179.847 177.584 -0.167 0.000 1.158 352 A CA 1.320 53.231 52.037 -0.210 0.000 0.661 352 A CB -1.305 17.631 19.000 -0.107 0.000 0.801 352 A HN 0.429 nan 8.150 nan 0.000 0.452 353 A N 0.528 123.294 122.820 -0.090 0.000 1.855 353 A HA -0.084 4.239 4.320 0.005 0.000 0.215 353 A C 2.536 180.077 177.584 -0.072 0.000 1.191 353 A CA 2.202 54.206 52.037 -0.055 0.000 0.613 353 A CB -1.004 17.988 19.000 -0.014 0.000 0.829 353 A HN 0.966 nan 8.150 nan 0.000 0.442 354 S N -0.313 115.334 115.700 -0.087 0.000 2.402 354 S HA -0.097 4.376 4.470 0.005 0.000 0.229 354 S C 1.684 176.201 174.600 -0.138 0.000 1.021 354 S CA 1.370 59.525 58.200 -0.077 0.000 0.974 354 S CB -0.839 62.357 63.200 -0.006 0.000 0.800 354 S HN 0.250 nan 8.310 nan 0.000 0.484 355 V N 1.860 121.597 119.914 -0.295 0.000 2.515 355 V HA -0.109 4.014 4.120 0.005 0.000 0.250 355 V C 2.730 178.778 176.094 -0.077 0.000 1.058 355 V CA 1.947 64.094 62.300 -0.255 0.000 1.064 355 V CB -0.914 30.644 31.823 -0.442 0.000 0.675 355 V HN 0.533 nan 8.190 nan 0.000 0.461 356 E N 0.226 120.385 120.200 -0.067 0.000 2.031 356 E HA -0.206 4.147 4.350 0.005 0.000 0.193 356 E C 2.337 178.990 176.600 0.088 0.000 0.994 356 E CA 1.835 58.257 56.400 0.036 0.000 0.800 356 E CB -0.177 29.522 29.700 -0.001 0.000 0.752 356 E HN 0.545 nan 8.360 nan 0.000 0.447 357 T N 1.426 115.998 114.554 0.030 0.000 2.803 357 T HA -0.169 4.184 4.350 0.005 0.000 0.269 357 T C 1.745 176.480 174.700 0.059 0.000 1.052 357 T CA 0.796 62.915 62.100 0.031 0.000 1.136 357 T CB -0.146 68.725 68.868 0.005 0.000 0.864 357 T HN 0.152 nan 8.240 nan 0.000 0.467 358 L N -0.422 120.848 121.223 0.078 0.000 2.027 358 L HA -0.026 4.317 4.340 0.005 0.000 0.206 358 L C 2.420 179.441 176.870 0.253 0.000 1.074 358 L CA 1.377 56.299 54.840 0.137 0.000 0.745 358 L CB -0.372 41.771 42.059 0.140 0.000 0.898 358 L HN 0.551 nan 8.230 nan 0.000 0.433 359 W N 0.768 122.076 121.300 0.014 0.000 2.318 359 W HA -0.232 4.430 4.660 0.004 0.000 0.313 359 W C 1.842 178.408 176.519 0.079 0.000 1.221 359 W CA 1.257 58.605 57.345 0.005 0.000 1.266 359 W CB -0.266 29.136 29.460 -0.097 0.000 1.150 359 W HN 0.291 nan 8.180 nan 0.000 0.496 360 G N 0.626 109.433 108.800 0.010 0.000 2.470 360 G HA2 -0.255 3.708 3.960 0.005 0.000 0.220 360 G HA3 -0.255 3.708 3.960 0.005 0.000 0.220 360 G C 1.397 176.267 174.900 -0.049 0.000 1.121 360 G CA 0.712 45.763 45.100 -0.081 0.000 0.766 360 G HN 0.245 nan 8.290 nan 0.000 0.553 361 K N 0.125 120.536 120.400 0.019 0.000 2.404 361 K HA 0.117 4.440 4.320 0.005 0.000 0.194 361 K C 1.675 178.327 176.600 0.086 0.000 1.023 361 K CA 0.530 56.840 56.287 0.037 0.000 1.094 361 K CB 0.409 32.937 32.500 0.047 0.000 0.841 361 K HN 0.183 nan 8.250 nan 0.000 0.523 362 T N 0.272 114.877 114.554 0.086 0.000 3.053 362 T HA -0.063 4.291 4.350 0.005 0.000 0.236 362 T C 1.413 176.133 174.700 0.034 0.000 0.996 362 T CA 0.128 62.342 62.100 0.190 0.000 1.185 362 T CB -0.489 68.604 68.868 0.375 0.000 0.892 362 T HN 0.077 nan 8.240 nan 0.000 0.432 363 Y N 4.000 123.927 120.300 -0.621 0.000 2.030 363 Y HA -0.323 4.230 4.550 0.005 0.000 0.272 363 Y C 2.154 177.900 175.900 -0.256 0.000 1.185 363 Y CA 2.093 59.715 58.100 -0.796 0.000 1.120 363 Y CB -0.555 37.120 38.460 -1.309 0.000 0.955 363 Y HN 0.285 nan 8.280 nan 0.000 0.495 364 K N -0.027 120.181 120.400 -0.321 0.000 1.964 364 K HA -0.115 4.208 4.320 0.005 0.000 0.218 364 K C 0.459 176.955 176.600 -0.173 0.000 1.043 364 K CA 1.083 57.187 56.287 -0.306 0.000 0.966 364 K CB -0.497 31.888 32.500 -0.190 0.000 0.739 364 K HN 0.079 nan 8.250 nan 0.000 0.443 365 R N 1.342 121.785 120.500 -0.095 0.000 2.730 365 R HA -0.211 4.133 4.340 0.005 0.000 0.290 365 R C 0.116 176.359 176.300 -0.095 0.000 0.964 365 R CA 0.620 56.680 56.100 -0.067 0.000 0.782 365 R CB -0.863 29.402 30.300 -0.058 0.000 2.060 365 R HN 0.809 nan 8.270 nan 0.000 0.503 366 Q N 1.094 120.846 119.800 -0.079 0.000 2.435 366 Q HA 0.173 4.517 4.340 0.005 0.000 0.180 366 Q C 0.003 175.968 176.000 -0.059 0.000 0.699 366 Q CA 0.039 55.795 55.803 -0.077 0.000 0.805 366 Q CB 0.556 29.248 28.738 -0.076 0.000 1.157 366 Q HN 0.355 nan 8.270 nan 0.000 0.570 367 K N 0.000 120.372 120.400 -0.046 0.000 2.780 367 K HA 0.000 4.323 4.320 0.005 0.000 0.191 367 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 367 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 367 K HN 0.000 nan 8.250 nan 0.000 0.543